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 HF/6-31G*

	hartrees
Energy at 0K	-382.476374
Energy at 298.15K	-382.485213
HF Energy	-382.476374
Nuclear repulsion energy	403.531149

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3067	3.91
2	A'	3394	3050	15.97
3	A'	3383	3040	35.49
4	A'	3371	3029	13.24
5	A'	3359	3018	0.11
6	A'	3329	2991	16.45
7	A'	3214	2888	4.59
8	A'	1987	1785	259.45
9	A'	1808	1624	18.95
10	A'	1782	1601	7.40
11	A'	1669	1500	0.67
12	A'	1618	1454	7.51
13	A'	1614	1450	23.22
14	A'	1549	1391	39.98
15	A'	1472	1322	6.74
16	A'	1396	1254	176.38
17	A'	1348	1211	4.07
18	A'	1302	1170	10.26
19	A'	1230	1106	5.96
20	A'	1195	1074	3.85
21	A'	1184	1064	0.51
22	A'	1126	1012	1.93
23	A'	1092	981	0.73
24	A'	1049	942	26.04
25	A'	796	715	0.88
26	A'	677	608	1.13
27	A'	641	576	37.51
28	A'	498	447	1.45
29	A'	390	350	0.88
30	A'	235	212	5.71
31	A"	3273	2941	16.73
32	A"	1626	1461	8.93
33	A"	1159	1041	1.33
34	A"	1135	1020	0.23
35	A"	1115	1002	0.35
36	A"	1061	953	2.66
37	A"	963	865	0.17
38	A"	856	769	41.16
39	A"	767	689	34.96
40	A"	657	590	16.86
41	A"	472	424	0.00
42	A"	455	409	0.00
43	A"	192	173	0.06
44	A"	170	153	0.11
45	A"	61	55	4.36

Unscaled Zero Point Vibrational Energy (zpe) 32539.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 29236.7 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 HF/6-31G*

A	B	C
0.12514	0.04080	0.03094

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.207	0.000
C2	1.018	-0.740	0.000
C3	0.719	-2.093	0.000
C4	-0.602	-2.508	0.000
C5	-1.625	-1.570	0.000
C6	-1.325	-0.221	0.000
C7	0.269	1.684	0.000
C8	1.704	2.171	0.000
O9	-0.635	2.466	0.000
H10	2.048	-0.435	0.000
H11	1.513	-2.818	0.000
H12	-0.835	-3.558	0.000
H13	-2.651	-1.892	0.000
H14	-2.106	0.515	0.000
H15	1.698	3.251	0.000
H16	2.235	1.814	0.877
H17	2.235	1.814	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	O9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3906	2.4098	2.7810	2.4085	1.3931	1.5007	2.5998	2.3464	2.1465	3.3822	3.8566	3.3819	2.1280	3.4859	2.8889	2.8889
C2	1.3906		1.3856	2.3980	2.7708	2.4003	2.5366	2.9908	3.6072	1.0742	2.1358	3.3726	3.8460	3.3666	4.0490	2.9621	2.9621
C3	2.4098	1.3856		1.3845	2.4017	2.7715	3.8031	4.3763	4.7558	2.1251	1.0752	2.1355	3.3759	3.8444	5.4334	4.2818	4.2818
C4	2.7810	2.3980	1.3845		1.3878	2.3980	4.2810	5.2162	4.9741	3.3646	2.1376	1.0756	2.1394	3.3762	6.2017	5.2438	5.2438
C5	2.4085	2.7708	2.4017	1.3878		1.3817	3.7652	5.0079	4.1562	3.8449	3.3771	2.1390	1.0752	2.1400	5.8561	5.2081	5.2081
C6	1.3931	2.4003	2.7715	2.3980	1.3817		2.4845	3.8600	2.7751	3.3804	3.8466	3.3722	2.1329	1.0730	4.6048	4.1938	4.1938
C7	1.5007	2.5366	3.8031	4.2810	3.7652	2.4845		1.5148	1.1957	2.7663	4.6699	5.3565	4.6170	2.6468	2.1213	2.1560	2.1560
C8	2.5998	2.9908	4.3763	5.2162	5.0079	3.8600	1.5148		2.3568	2.6288	4.9925	6.2663	5.9562	4.1536	1.0804	1.0855	1.0855
O9	2.3464	3.6072	4.7558	4.9741	4.1562	2.7751	1.1957	2.3568		3.9515	5.7036	6.0274	4.8025	2.4434	2.4614	3.0703	3.0703
H10	2.1465	1.0742	2.1251	3.3646	3.8449	3.3804	2.7663	2.6288	3.9515		2.4421	4.2503	4.9201	4.2611	3.7031	2.4215	2.4215
H11	3.3822	2.1358	1.0752	2.1376	3.3771	3.8466	4.6699	4.9925	5.7036	2.4421		2.4619	4.2656	4.9195	6.0720	4.7693	4.7693
H12	3.8566	3.3726	2.1355	1.0756	2.1390	3.3722	5.3565	6.2663	6.0274	4.2503	2.4619		2.4641	4.2666	7.2653	6.2493	6.2493
H13	3.3819	3.8460	3.3759	2.1394	1.0752	2.1329	4.6170	5.9562	4.8025	4.9201	4.2656	2.4641		2.4686	6.7362	6.1952	6.1952
H14	2.1280	3.3666	3.8444	3.3762	2.1400	1.0730	2.6468	4.1536	2.4434	4.2611	4.9195	4.2666	2.4686		4.6858	4.6147	4.6147
H15	3.4859	4.0490	5.4334	6.2017	5.8561	4.6048	2.1213	1.0804	2.4614	3.7031	6.0720	7.2653	6.7362	4.6858		1.7670	1.7670
H16	2.8889	2.9621	4.2818	5.2438	5.2081	4.1938	2.1560	1.0855	3.0703	2.4215	4.7693	6.2493	6.1952	4.6147	1.7670		1.7538
H17	2.8889	2.9621	4.2818	5.2438	5.2081	4.1938	2.1560	1.0855	3.0703	2.4215	4.7693	6.2493	6.1952	4.6147	1.7670	1.7538

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.454	C1	C2	O4	90.426
C2	C1	H10	25.524	C2	C1	H11	20.495
C2	C1	H12	59.573	C2	C3	C5	89.908
C2	C3	C6	60.006	C3	C2	O4	30.028
C3	C5	C7	72.359	C3	C5	H13	149.992
C3	C6	C8	80.779	C3	C6	H14	179.117
C5	C3	C6	29.903	C5	C7	C9	100.672
C5	C7	H15	167.871	C6	C8	C9	45.497
C6	C8	H16	100.382	C7	C5	H13	137.650
C7	C9	C8	33.692	C7	C9	H17	32.275
C8	C6	H14	98.339	C8	C9	H17	17.492
C9	C7	H15	91.457	C9	C8	H16	121.772
H10	C1	H11	46.018	H10	C1	H12	85.096
H11	C1	H12	39.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.206
3	C	-0.209
4	C	-0.184
5	C	-0.208
6	C	-0.177
7	C	0.550
8	C	-0.586
9	O	-0.538
10	H	0.213
11	H	0.207
12	H	0.209
13	H	0.210
14	H	0.248
15	H	0.214
16	H	0.188
17	H	0.188

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

	x	y	z	Total
	1.969	-2.588	0.000	3.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.962	5.734	0.000
y	5.734	-54.534	0.000
z	0.000	0.000	-55.380

Traceless
	x	y	z
x	7.995	5.734	0.000
y	5.734	-3.363	0.000
z	0.000	0.000	-4.632

Polar
3z²-r²	-9.265
x²-y²	7.572
xy	5.734
xz	0.000
yz	0.000

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

	x	y	z
x	12.921	0.391	0.000
y	0.391	15.272	0.000
z	0.000	0.000	5.188

<r²> (average value of r²) Å²

<r²>	343.054
(<r²>)^1/2	18.522

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-382.476375
Energy at 298.15K	-382.485205
HF Energy	-382.476375
Nuclear repulsion energy	403.561002

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3068	3.90
2	A'	3396	3051	15.58
3	A'	3384	3041	35.34
4	A'	3373	3030	13.82
5	A'	3360	3019	0.10
6	A'	3328	2990	16.50
7	A'	3215	2889	4.54
8	A'	1988	1787	259.35
9	A'	1808	1624	18.87
10	A'	1783	1602	7.35
11	A'	1669	1500	0.66
12	A'	1618	1454	7.49
13	A'	1614	1450	23.18
14	A'	1548	1391	40.11
15	A'	1472	1322	6.77
16	A'	1396	1254	176.36
17	A'	1348	1211	4.02
18	A'	1302	1170	10.26
19	A'	1231	1106	5.90
20	A'	1195	1073	3.92
21	A'	1184	1064	0.52
22	A'	1126	1012	1.97
23	A'	1092	981	0.73
24	A'	1049	942	25.84
25	A'	796	715	0.89
26	A'	677	608	1.12
27	A'	641	576	37.56
28	A'	497	447	1.43
29	A'	390	350	0.88
30	A'	235	211	5.72
31	A"	3275	2943	16.65
32	A"	1626	1461	8.95
33	A"	1159	1042	1.33
34	A"	1135	1020	0.23
35	A"	1114	1001	0.36
36	A"	1061	953	2.63
37	A"	962	864	0.17
38	A"	855	769	40.94
39	A"	767	689	35.11
40	A"	657	590	16.96
41	A"	471	423	0.00
42	A"	455	408	0.00
43	A"	190	170	0.05
44	A"	170	153	0.11
45	A"	60	54	4.37

Unscaled Zero Point Vibrational Energy (zpe) 32540.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 29237.8 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 HF/6-31G*

A	B	C
0.12517	0.04080	0.03095

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.700	2.174	0.000
C2	0.266	1.684	0.000
C3	0.000	0.207	0.000
O4	-0.639	2.464	0.000
C5	1.019	-0.738	0.000
C6	-1.325	-0.224	0.000
C7	0.722	-2.092	0.000
C8	-1.622	-1.573	0.000
C9	-0.598	-2.509	0.000
H10	1.693	3.255	0.000
H11	2.230	1.819	0.877
H12	2.230	1.819	-0.877
H13	2.049	-0.432	0.000
H14	-2.106	0.511	0.000
H15	1.518	-2.815	0.000
H16	-2.648	-1.896	0.000
H17	-0.829	-3.559	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5146	2.5997	2.3566	2.9910	3.8597	4.3768	5.0077	5.2165	1.0805	1.0853	1.0853	2.6298	4.1533	4.9927	5.9556	6.2665
C2	1.5146		1.5008	1.1955	2.5366	2.4843	3.8033	3.7650	4.2811	2.1216	2.1552	2.1552	2.7668	2.6468	4.6698	4.6165	5.3566
C3	2.5997	1.5008		2.3461	1.3903	1.3930	2.4097	2.4084	2.7810	3.4862	2.8883	2.8883	2.1462	2.1281	3.3818	3.3816	3.8565
O4	2.3566	1.1955	2.3461		3.6067	2.7742	4.7553	4.1552	4.9735	2.4621	3.0694	3.0694	3.9516	2.4428	5.7030	4.8011	6.0267
C5	2.9910	2.5366	1.3903	3.6067		2.3999	1.3858	2.7705	2.3980	4.0495	2.9623	2.9623	1.0740	3.3662	2.1357	3.8456	3.3727
C6	3.8597	2.4843	1.3930	2.7742	2.3999		2.7712	1.3815	2.3980	4.6049	4.1930	4.1930	3.3800	1.0729	3.8463	2.1326	3.3721
C7	4.3768	3.8033	2.4097	4.7553	1.3858	2.7712		2.4014	1.3843	5.4341	4.2823	4.2823	2.1248	3.8440	1.0751	3.3755	2.1353
C8	5.0077	3.7650	2.4084	4.1552	2.7705	1.3815	2.4014		1.3879	5.8563	5.2075	5.2075	3.8444	2.1395	3.3769	1.0751	2.1391
C9	5.2165	4.2811	2.7810	4.9735	2.3980	2.3980	1.3843	1.3879		6.2022	5.2439	5.2439	3.3642	3.3760	2.1375	2.1394	1.0755
H10	1.0805	2.1216	3.4862	2.4621	4.0495	4.6049	5.4341	5.8563	6.2022		1.7666	1.7666	3.7042	4.6860	6.0724	6.7360	7.2658
H11	1.0853	2.1552	2.8883	3.0694	2.9623	4.1930	4.2823	5.2075	5.2439	1.7666		1.7546	2.4227	4.6137	4.7698	6.1943	6.2494
H12	1.0853	2.1552	2.8883	3.0694	2.9623	4.1930	4.2823	5.2075	5.2439	1.7666	1.7546		2.4227	4.6137	4.7698	6.1943	6.2494
H13	2.6298	2.7668	2.1462	3.9516	1.0740	3.3800	2.1248	3.8444	3.3642	3.7042	2.4227	2.4227		4.2608	2.4414	4.9195	4.2499
H14	4.1533	2.6468	2.1281	2.4428	3.3662	1.0729	3.8440	2.1395	3.3760	4.6860	4.6137	4.6137	4.2608		4.9191	2.4678	4.2662
H15	4.9927	4.6698	3.3818	5.7030	2.1357	3.8463	1.0751	3.3769	2.1375	6.0724	4.7698	4.7698	2.4414	4.9191		4.2654	2.4619
H16	5.9556	4.6165	3.3816	4.8011	3.8456	2.1326	3.3755	1.0751	2.1394	6.7360	6.1943	6.1943	4.9195	2.4678	4.2654		2.4642
H17	6.2665	5.3566	3.8565	6.0267	3.3727	3.3721	2.1353	2.1391	1.0755	7.2658	6.2494	6.2494	4.2499	4.2662	2.4619	2.4642

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.119	C1	C2	O4	120.360
C2	C1	H10	108.523	C2	C1	H11	110.902
C2	C1	H12	110.902	C2	C3	C5	122.614
C2	C3	C6	118.246	C3	C2	O4	120.522
C3	C5	C7	120.457	C3	C5	H13	120.595
C3	C6	C8	120.463	C3	C6	H14	118.739
C5	C3	C6	119.140	C5	C7	C9	119.922
C5	C7	H15	119.889	C6	C8	C9	119.970
C6	C8	H16	119.964	C7	C5	H13	118.948
C7	C9	C8	120.048	C7	C9	H17	119.953
C8	C6	H14	120.798	C8	C9	H17	119.999
C9	C7	H15	120.189	C9	C8	H16	120.066
H10	C1	H11	109.312	H10	C1	H12	109.312
H11	C1	H12	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.586
2	C	0.550
3	C	-0.119
4	O	-0.538
5	C	-0.206
6	C	-0.177
7	C	-0.209
8	C	-0.208
9	C	-0.184
10	H	0.214
11	H	0.188
12	H	0.188
13	H	0.213
14	H	0.248
15	H	0.207
16	H	0.210
17	H	0.209

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

	x	y	z	Total
	1.975	-2.581	0.000	3.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.987	5.749	0.000
y	5.749	-54.504	0.000
z	0.000	0.000	-55.375

Traceless
	x	y	z
x	7.952	5.749	0.000
y	5.749	-3.323	0.000
z	0.000	0.000	-4.629

Polar
3z²-r²	-9.258
x²-y²	7.517
xy	5.749
xz	0.000
yz	0.000

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

	x	y	z
x	12.916	0.387	0.000
y	0.387	15.269	0.000
z	0.000	0.000	5.188

<r²> (average value of r²) Å²

<r²>	343.016
(<r²>)^1/2	18.521

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)