CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-384.775089
Energy at 298.15K	-384.783198
HF Energy	-384.775089
Nuclear repulsion energy	400.605375

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3104	8.40
2	A	3141	3101	15.23
3	A	3131	3090	21.71
4	A	3120	3079	10.80
5	A	3108	3068	0.06
6	A	3097	3056	15.46
7	A	3041	3002	8.90
8	A	2981	2942	3.88
9	A	1693	1671	186.99
10	A	1596	1575	24.78
11	A	1577	1557	8.68
12	A	1489	1469	0.98
13	A	1451	1432	9.40
14	A	1446	1427	15.29
15	A	1442	1424	11.36
16	A	1354	1336	41.82
17	A	1342	1325	2.32
18	A	1316	1299	3.83
19	A	1241	1225	183.05
20	A	1182	1166	18.89
21	A	1163	1148	1.11
22	A	1087	1073	5.74
23	A	1066	1052	1.40
24	A	1023	1010	3.57
25	A	1016	1003	0.40
26	A	987	974	0.14
27	A	980	968	0.40
28	A	972	960	0.18
29	A	931	919	42.71
30	A	923	911	1.87
31	A	839	828	0.22
32	A	749	739	37.50
33	A	723	714	0.70
34	A	677	668	31.03
35	A	617	609	0.93
36	A	584	577	10.36
37	A	583	576	21.63
38	A	455	449	0.67
39	A	416	410	0.35
40	A	395	390	0.01
41	A	361	357	0.62
42	A	218	215	5.14
43	A	154	152	0.08
44	A	141	140	0.00
45	A	47	46	3.52

Unscaled Zero Point Vibrational Energy (zpe) 29500.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29117.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
0.12271	0.04043	0.03058

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.549	1.054	-0.000
C2	1.700	-0.206	0.000
C3	0.207	-0.061	-0.000
O4	2.223	-1.309	0.000
C5	-0.428	1.191	-0.000
C6	-0.580	-1.223	-0.000
C7	-1.820	1.278	0.000
C8	-1.968	-1.137	-0.000
C9	-2.592	0.115	0.000
H10	3.602	0.772	0.000
H11	2.335	1.668	-0.882
H12	2.335	1.668	0.882
H13	0.159	2.103	-0.000
H14	-0.077	-2.185	-0.000
H15	-2.302	2.251	0.000
H16	-2.568	-2.043	-0.000
H17	-3.676	0.183	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5194	2.5937	2.3856	2.9809	3.8704	4.3750	5.0206	5.2259	1.0900	1.0957	1.0957	2.6106	4.1695	4.9967	5.9813	6.2859
C2	1.5194		1.5002	1.2209	2.5461	2.4971	3.8202	3.7846	4.3039	2.1388	2.1662	2.1662	2.7765	2.6595	4.6963	4.6466	5.3903
C3	2.5937	1.5002		2.3716	1.4035	1.4043	2.4291	2.4271	2.8043	3.4957	2.8798	2.8798	2.1642	2.1430	3.4117	3.4104	3.8908
O4	2.3856	1.2209	2.3716		3.6445	2.8051	4.8002	4.1951	5.0212	2.4968	3.1070	3.1070	3.9884	2.4613	5.7581	4.8473	6.0852
C5	2.9809	2.5461	1.4035	3.6445		2.4187	1.3943	2.7908	2.4160	4.0524	2.9399	2.9399	1.0850	3.3936	2.1527	3.8772	3.4004
C6	3.8704	2.4971	1.4043	2.8051	2.4187		2.7912	1.3904	2.4156	4.6342	4.1995	4.1995	3.4074	1.0852	3.8775	2.1500	3.3999
C7	4.3750	3.8202	2.4291	4.8002	1.3943	2.7912		2.4190	1.3955	5.4458	4.2657	4.2656	2.1441	3.8762	1.0863	3.4034	2.1549
C8	5.0206	3.7846	2.4271	4.1951	2.7908	1.3904	2.4190		1.3983	5.8884	5.2118	5.2117	3.8757	2.1619	3.4045	1.0864	2.1582
C9	5.2259	4.3039	2.8043	5.0212	2.4160	2.4156	1.3955	1.3983		6.2286	5.2405	5.2405	3.3939	3.4073	2.1560	2.1575	1.0865
H10	1.0900	2.1388	3.4957	2.4968	4.0524	4.6342	5.4458	5.8884	6.2286		1.7848	1.7848	3.6917	4.7201	6.0865	6.7820	7.3021
H11	1.0957	2.1662	2.8798	3.1070	2.9399	4.1995	4.2657	5.2118	5.2405	1.7848		1.7640	2.3884	4.6300	4.7561	6.2118	6.2545
H12	1.0957	2.1662	2.8798	3.1070	2.9399	4.1995	4.2656	5.2117	5.2405	1.7848	1.7640		2.3883	4.6300	4.7560	6.2118	6.2544
H13	2.6106	2.7765	2.1642	3.9884	1.0850	3.4074	2.1441	3.8757	3.3939	3.6917	2.3884	2.3883		4.2942	2.4651	4.9621	4.2888
H14	4.1695	2.6595	2.1430	2.4613	3.3936	1.0852	3.8762	2.1619	3.4073	4.7201	4.6300	4.6300	4.2942		4.9624	2.4951	4.3077
H15	4.9967	4.6963	3.4117	5.7581	2.1527	3.8775	1.0863	3.4045	2.1560	6.0865	4.7561	4.7560	2.4651	4.9624		4.3020	2.4834
H16	5.9813	4.6466	3.4104	4.8473	3.8772	2.1500	3.4034	1.0864	2.1575	6.7820	6.2118	6.2118	4.9621	2.4951	4.3020		2.4858
H17	6.2859	5.3903	3.8908	6.0852	3.4004	3.3999	2.1549	2.1582	1.0865	7.3021	6.2545	6.2544	4.2888	4.3077	2.4834	2.4858

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.075	C1	C2	O4	122.646
C2	C1	H10	111.027	C2	C1	H11	110.773
C2	C1	H12	109.723	C2	C3	C5	120.864
C2	C3	C6	119.618	C3	C2	O4	121.151
C3	C5	C7	120.210	C3	C5	H13	119.968
C3	C6	C8	120.156	C3	C6	H14	119.421
C5	C3	C6	119.510	C5	C7	C9	120.059
C5	C7	H15	119.881	C6	C8	C9	120.154
C6	C8	H16	119.793	C7	C5	H13	119.806
C7	C9	C8	119.886	C7	C9	H17	120.026
C8	C6	H14	120.422	C8	C9	H17	120.088
C9	C7	H15	120.058	C9	C8	H16	120.050
H10	C1	H11	109.268	H10	C1	H12	109.465
H11	C1	H12	106.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	C	0.257
3	C	0.926
4	O	-0.721
5	C	-1.065
6	C	0.413
7	C	-0.179
8	C	-0.117
9	C	-0.144
10	H	0.124
11	H	0.157
12	H	0.157
13	H	0.106
14	H	0.122
15	H	0.102
16	H	0.104
17	H	0.102

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.980	2.439	0.000	3.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.720	6.594	-0.000
y	6.594	-51.232	0.000
z	-0.000	0.000	-55.337

Traceless
	x	y	z
x	1.564	6.594	-0.000
y	6.594	2.297	0.000
z	-0.000	0.000	-3.861

Polar
3z²-r²	-7.723
x²-y²	-0.488
xy	6.594
xz	-0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	20.198	-0.074	0.000
y	-0.074	15.926	0.000
z	0.000	0.000	8.962

<r²> (average value of r²) Å²

<r²>	346.908
(<r²>)^1/2	18.625

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-384.775099
Energy at 298.15K	-384.783210
HF Energy	-384.775099
Nuclear repulsion energy	400.595776

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3104	8.69
2	A'	3141	3101	15.08
3	A'	3131	3090	21.38
4	A'	3120	3080	10.76
5	A'	3108	3068	0.07
6	A'	3096	3055	15.44
7	A'	2980	2941	3.91
8	A'	1693	1671	187.34
9	A'	1595	1575	24.85
10	A'	1578	1557	8.45
11	A'	1487	1468	0.98
12	A'	1446	1428	15.15
13	A'	1443	1424	11.32
14	A'	1351	1334	41.97
15	A'	1341	1324	2.59
16	A'	1314	1297	4.43
17	A'	1240	1224	180.69
18	A'	1178	1163	20.59
19	A'	1163	1148	1.05
20	A'	1085	1071	5.49
21	A'	1066	1052	1.37
22	A'	1023	1010	4.00
23	A'	981	968	0.35
24	A'	932	919	43.20
25	A'	723	714	0.68
26	A'	618	610	0.89
27	A'	583	575	21.72
28	A'	455	449	0.68
29	A'	360	356	0.63
30	A'	215	212	5.00
31	A"	3040	3001	8.95
32	A"	1452	1434	9.39
33	A"	1016	1003	0.39
34	A"	988	975	0.14
35	A"	974	961	0.20
36	A"	923	911	1.91
37	A"	840	829	0.19
38	A"	750	740	38.26
39	A"	677	668	30.41
40	A"	584	576	10.32
41	A"	415	410	0.36
42	A"	397	391	0.00
43	A"	165	163	0.04
44	A"	143	141	0.00
45	A"	41	40	3.50

Unscaled Zero Point Vibrational Energy (zpe) 29497.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29113.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
0.12271	0.04042	0.03058

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	2.152	0.000
C2	0.278	1.690	0.000
C3	0.000	0.216	0.000
O4	-0.635	2.501	0.000
C5	1.023	-0.745	0.000
C6	-1.337	-0.215	0.000
C7	0.717	-2.105	0.000
C8	-1.642	-1.571	0.000
C9	-0.615	-2.520	0.000
H10	1.750	3.242	0.000
H11	2.255	1.775	0.882
H12	2.255	1.775	-0.882
H13	2.063	-0.436	0.000
H14	-2.119	0.538	0.000
H15	1.517	-2.840	0.000
H16	-2.680	-1.894	0.000
H17	-0.854	-3.580	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5196	2.5938	2.3858	2.9813	3.8704	4.3756	5.0206	5.2262	1.0900	1.0957	1.0957	2.6109	4.1698	4.9972	5.9813	6.2863
C2	1.5196		1.5003	1.2209	2.5465	2.4970	3.8207	3.7845	4.3041	2.1393	2.1663	2.1663	2.7766	2.6596	4.6968	4.6466	5.3905
C3	2.5938	1.5003		2.3718	1.4034	1.4043	2.4293	2.4270	2.8044	3.4960	2.8796	2.8796	2.1638	2.1433	3.4118	3.4103	3.8909
O4	2.3858	1.2209	2.3718		3.6448	2.8048	4.8005	4.1949	5.0213	2.4975	3.1072	3.1072	3.9885	2.4613	5.7584	4.8471	6.0852
C5	2.9813	2.5465	1.4034	3.6448		2.4186	1.3944	2.7904	2.4158	4.0529	2.9400	2.9400	1.0850	3.3936	2.1528	3.8768	3.4004
C6	3.8704	2.4970	1.4043	2.8048	2.4186		2.7915	1.3905	2.4158	4.6345	4.1993	4.1993	3.4072	1.0852	3.8777	2.1500	3.4001
C7	4.3756	3.8207	2.4293	4.8005	1.3944	2.7915		2.4189	1.3955	5.4464	4.2659	4.2659	2.1442	3.8765	1.0863	3.4032	2.1549
C8	5.0206	3.7845	2.4270	4.1949	2.7904	1.3905	2.4189		1.3983	5.8887	5.2115	5.2115	3.8753	2.1619	3.4045	1.0864	2.1582
C9	5.2262	4.3041	2.8044	5.0213	2.4158	2.4158	1.3955	1.3983		6.2291	5.2405	5.2405	3.3937	3.4074	2.1561	2.1573	1.0865
H10	1.0900	2.1393	3.4960	2.4975	4.0529	4.6345	5.4464	5.8887	6.2291		1.7849	1.7849	3.6920	4.7207	6.0870	6.7823	7.3026
H11	1.0957	2.1663	2.8796	3.1072	2.9400	4.1993	4.2659	5.2115	5.2405	1.7849		1.7639	2.3883	4.6301	4.7562	6.2116	6.2545
H12	1.0957	2.1663	2.8796	3.1072	2.9400	4.1993	4.2659	5.2115	5.2405	1.7849	1.7639		2.3883	4.6301	4.7562	6.2116	6.2545
H13	2.6109	2.7766	2.1638	3.9885	1.0850	3.4072	2.1442	3.8753	3.3937	3.6920	2.3883	2.3883		4.2941	2.4652	4.9617	4.2888
H14	4.1698	2.6596	2.1433	2.4613	3.3936	1.0852	3.8765	2.1619	3.4074	4.7207	4.6301	4.6301	4.2941		4.9627	2.4950	4.3077
H15	4.9972	4.6968	3.4118	5.7584	2.1528	3.8777	1.0863	3.4045	2.1561	6.0870	4.7562	4.7562	2.4652	4.9627		4.3019	2.4836
H16	5.9813	4.6466	3.4103	4.8471	3.8768	2.1500	3.4032	1.0864	2.1573	6.7823	6.2116	6.2116	4.9617	2.4950	4.3019		2.4855
H17	6.2863	5.3905	3.8909	6.0852	3.4004	3.4001	2.1549	2.1582	1.0865	7.3026	6.2545	6.2545	4.2888	4.3077	2.4836	2.4855

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.851	C1	C2	O4	120.956
C2	C1	H10	108.766	C2	C1	H11	110.898
C2	C1	H12	110.898	C2	C3	C5	122.407
C2	C3	C6	118.549	C3	C2	O4	121.192
C3	C5	C7	120.525	C3	C5	H13	120.306
C3	C6	C8	120.472	C3	C6	H14	118.496
C5	C3	C6	119.044	C5	C7	C9	119.933
C5	C7	H15	119.909	C6	C8	C9	120.068
C6	C8	H16	119.934	C7	C5	H13	119.169
C7	C9	C8	119.958	C7	C9	H17	119.991
C8	C6	H14	121.033	C8	C9	H17	120.050
C9	C7	H15	120.158	C9	C8	H16	119.998
H10	C1	H11	109.470	H10	C1	H12	109.470
H11	C1	H12	107.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.346
2	C	0.258
3	C	0.923
4	O	-0.721
5	C	-1.066
6	C	0.415
7	C	-0.178
8	C	-0.117
9	C	-0.142
10	H	0.124
11	H	0.157
12	H	0.157
13	H	0.106
14	H	0.122
15	H	0.102
16	H	0.104
17	H	0.102

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.788	-2.582	0.000	3.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.727	5.429	0.000
y	5.429	-55.223	0.000
z	0.000	0.000	-55.340

Traceless
	x	y	z
x	7.555	5.429	0.000
y	5.429	-3.689	0.000
z	0.000	0.000	-3.865

Polar
3z²-r²	-7.731
x²-y²	7.496
xy	5.429
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	16.221	1.085	0.000
y	1.085	19.902	0.000
z	0.000	0.000	8.965

<r²> (average value of r²) Å²

<r²>	346.927
(<r²>)^1/2	18.626

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)