CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-384.889132
Energy at 298.15K	-384.897390
HF Energy	-384.889132
Nuclear repulsion energy	402.704921

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3091	6.50
2	A	3232	3087	9.97
3	A	3218	3073	13.51
4	A	3210	3066	1.04
5	A	3201	3057	2.10
6	A	3178	3035	10.24
7	A	3135	2994	6.44
8	A	3063	2925	2.08
9	A	1811	1729	209.62
10	A	1675	1600	18.16
11	A	1655	1581	6.86
12	A	1540	1471	0.45
13	A	1499	1431	18.36
14	A	1482	1416	14.23
15	A	1473	1407	10.68
16	A	1398	1336	63.24
17	A	1353	1292	2.16
18	A	1340	1279	6.05
19	A	1288	1230	170.55
20	A	1212	1157	16.83
21	A	1193	1140	2.01
22	A	1115	1065	8.47
23	A	1104	1054	0.94
24	A	1056	1009	8.39
25	A	1052	1005	0.74
26	A	1030	984	0.91
27	A	1024	978	0.10
28	A	1005	960	0.06
29	A	968	924	25.93
30	A	953	910	2.94
31	A	876	837	0.34
32	A	768	734	50.78
33	A	751	717	0.98
34	A	693	662	30.23
35	A	640	611	0.90
36	A	607	579	25.20
37	A	600	573	12.47
38	A	471	450	0.77
39	A	427	408	0.23
40	A	413	394	0.01
41	A	367	350	0.57
42	A	217	207	5.35
43	A	150	143	0.03
44	A	107	102	0.24
45	A	57	54	3.79

Unscaled Zero Point Vibrational Energy (zpe) 30421.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 29052.2 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 wB97X-D/TZVP

A	B	C
0.12419	0.04081	0.03089

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.475	0.849	0.701
C2	1.703	-0.144	-0.128
C3	0.206	-0.053	-0.056
O4	2.244	-1.017	-0.764
C5	-0.450	1.146	-0.316
C6	-0.535	-1.187	0.255
C7	-1.834	1.207	-0.275
C8	-1.918	-1.118	0.320
C9	-2.569	0.077	0.053
H10	3.546	0.689	0.590
H11	2.230	1.872	0.406
H12	2.196	0.747	1.752
H13	0.119	2.032	-0.572
H14	-0.025	-2.124	0.438
H15	-2.341	2.138	-0.493
H16	-2.489	-2.003	0.571
H17	-3.650	0.128	0.097

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5061	2.5563	2.3827	3.1107	3.6608	4.4326	4.8279	5.1433	1.0889	1.0928	1.0929	2.9277	3.8928	5.1260	5.7265	6.1961
C2	1.5061		1.5014	1.2080	2.5167	2.4986	3.7888	3.7762	4.2812	2.1468	2.1515	2.1388	2.7278	2.6882	4.6571	4.6388	5.3638
C3	2.5563	1.5014		2.3632	1.3915	1.3899	2.4076	2.4055	2.7799	3.4825	2.8320	2.8059	2.1499	2.1418	3.3877	3.3852	3.8625
O4	2.3827	1.2080	2.3632		3.4841	2.9653	4.6708	4.3024	5.0031	2.5374	3.1170	3.0732	3.7216	2.7966	5.5720	5.0163	6.0653
C5	3.1107	2.5167	1.3915	3.4841		2.4039	1.3862	2.7728	2.4020	4.1232	2.8693	3.3823	1.0834	3.3833	2.1422	3.8555	3.3830
C6	3.6608	2.4986	1.3899	2.9653	2.4039		2.7747	1.3861	2.4032	4.5043	4.1267	3.6662	3.3876	1.0827	3.8573	2.1412	3.3844
C7	4.4326	3.7888	2.4076	4.6708	1.3862	2.7747		2.4013	1.3869	5.4742	4.1747	4.5350	2.1410	3.8572	1.0826	3.3833	2.1441
C8	4.8279	3.7762	2.4055	4.3024	2.7728	1.3861	2.4013		1.3870	5.7616	5.1145	4.7386	3.8561	2.1472	3.3832	1.0827	2.1450
C9	5.1433	4.2812	2.7799	5.0031	2.4020	2.4032	1.3869	1.3870		6.1691	5.1362	5.1032	3.3819	3.3863	2.1448	2.1450	1.0826
H10	1.0889	2.1468	3.4825	2.5374	4.1232	4.5043	5.4742	5.7616	6.1691		1.7793	1.7822	3.8605	4.5484	6.1586	6.6088	7.2344
H11	1.0928	2.1515	2.8320	3.1170	2.8693	4.1267	4.1747	5.1145	5.1362	1.7793		1.7550	2.3326	4.5889	4.6661	6.1091	6.1409
H12	1.0929	2.1388	2.8059	3.0732	3.3823	3.6662	4.5350	4.7386	5.1032	1.7822	1.7550		3.3720	3.8602	5.2499	5.5599	6.1070
H13	2.9277	2.7278	2.1499	3.7216	1.0834	3.3876	2.1410	3.8561	3.3819	3.8605	2.3326	3.3720		4.2799	2.4627	4.9388	4.2747
H14	3.8928	2.6882	2.1418	2.7966	3.3833	1.0827	3.8572	2.1472	3.3863	4.5484	4.5889	3.8602	4.2799		4.9397	2.4713	4.2812
H15	5.1260	4.6571	3.3877	5.5720	2.1422	3.8573	1.0826	3.3832	2.1448	6.1586	4.6661	5.2499	2.4627	4.9397		4.2786	2.4706
H16	5.7265	4.6388	3.3852	5.0163	3.8555	2.1412	3.3833	1.0827	2.1450	6.6088	6.1091	5.5599	4.9388	2.4713	4.2786		2.4722
H17	6.1961	5.3638	3.8625	6.0653	3.3830	3.3844	2.1441	2.1450	1.0826	7.2344	6.1409	6.1070	4.2747	4.2812	2.4706	2.4722

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.416	C1	C2	O4	122.403
C2	C1	H10	110.618	C2	C1	H11	110.752
C2	C1	H12	109.732	C2	C3	C5	120.864
C2	C3	C6	119.529	C3	C2	O4	121.063
C3	C5	C7	120.169	C3	C5	H13	120.100
C3	C6	C8	120.117	C3	C6	H14	119.524
C5	C3	C6	119.600	C5	C7	C9	120.039
C5	C7	H15	119.889	C6	C8	C9	120.134
C6	C8	H16	119.791	C7	C5	H13	119.718
C7	C9	C8	119.923	C7	C9	H17	119.996
C8	C6	H14	120.358	C8	C9	H17	120.080
C9	C7	H15	120.071	C9	C8	H16	120.072
H10	C1	H11	109.283	H10	C1	H12	109.548
H11	C1	H12	106.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	C	0.165
3	C	-0.012
4	O	-0.288
5	C	-0.112
6	C	-0.136
7	C	-0.123
8	C	-0.104
9	C	-0.111
10	H	0.169
11	H	0.148
12	H	0.148
13	H	0.158
14	H	0.160
15	H	0.126
16	H	0.131
17	H	0.129

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

	x	y	z	Total
	-1.861	2.530	-0.000	3.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.824	6.769	-0.001
y	6.769	-50.574	0.001
z	-0.001	0.001	-55.377

Traceless
	x	y	z
x	2.152	6.769	-0.001
y	6.769	2.527	0.001
z	-0.001	0.001	-4.679

Polar
3z²-r²	-9.357
x²-y²	-0.250
xy	6.769
xz	-0.001
yz	0.001

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

	x	y	z
x	17.580	-0.224	0.000
y	-0.224	14.577	0.000
z	0.000	0.000	7.776

<r²> (average value of r²) Å²

<r²>	343.520
(<r²>)^1/2	18.534

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-384.889111
Energy at 298.15K	-384.897469
HF Energy	-384.889111
Nuclear repulsion energy	402.718681

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3094	4.46
2	A'	3232	3087	10.64
3	A'	3218	3073	14.70
4	A'	3212	3068	2.62
5	A'	3200	3056	1.11
6	A'	3187	3044	10.36
7	A'	3070	2932	2.10
8	A'	1810	1728	209.75
9	A'	1676	1601	18.41
10	A'	1657	1583	6.26
11	A'	1546	1476	0.11
12	A'	1499	1432	18.98
13	A'	1479	1412	10.72
14	A'	1397	1334	63.52
15	A'	1367	1305	0.56
16	A'	1340	1279	5.64
17	A'	1289	1231	178.09
18	A'	1225	1170	11.87
19	A'	1197	1143	0.73
20	A'	1128	1077	6.15
21	A'	1107	1057	3.53
22	A'	1062	1015	7.07
23	A'	1031	984	0.79
24	A'	965	922	25.31
25	A'	751	717	0.87
26	A'	640	611	1.12
27	A'	605	578	25.52
28	A'	470	449	0.66
29	A'	374	358	0.56
30	A'	233	223	5.25
31	A"	3141	2999	6.57
32	A"	1481	1414	14.12
33	A"	1052	1004	0.60
34	A"	1023	977	0.56
35	A"	1011	965	0.42
36	A"	951	908	2.30
37	A"	874	835	0.01
38	A"	769	734	51.50
39	A"	693	662	29.79
40	A"	600	573	12.30
41	A"	426	407	0.22
42	A"	413	394	0.02
43	A"	156	149	0.25
44	A"	150	143	0.03
45	A"	49	46	3.72

Unscaled Zero Point Vibrational Energy (zpe) 30495.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 29123.3 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 wB97X-D/TZVP

A	B	C
0.12418	0.04081	0.03090

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.760	2.107	0.000
C2	0.306	1.681	0.000
C3	0.000	0.211	0.000
O4	-0.582	2.499	0.000
C5	1.001	-0.757	0.000
C6	-1.336	-0.190	0.000
C7	0.674	-2.106	0.000
C8	-1.662	-1.535	0.000
C9	-0.657	-2.495	0.000
H10	1.803	3.193	0.000
H11	2.275	1.721	0.882
H12	2.275	1.721	-0.882
H13	2.045	-0.466	0.000
H14	-2.105	0.572	0.000
H15	1.459	-2.852	0.000
H16	-2.702	-1.838	0.000
H17	-0.913	-3.548	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5144	2.5866	2.3739	2.9624	3.8540	4.3500	4.9967	5.1978	1.0874	1.0921	1.0921	2.5888	4.1583	4.9677	5.9553	6.2543
C2	1.5144		1.5019	1.2073	2.5354	2.4892	3.8047	3.7704	4.2860	2.1277	2.1579	2.1579	2.7630	2.6543	4.6773	4.6297	5.3694
C3	2.5866	1.5019		2.3613	1.3925	1.3944	2.4125	2.4103	2.7846	3.4851	2.8695	2.8695	2.1539	2.1359	3.3924	3.3909	3.8680
O4	2.3739	1.2073	2.3613		3.6207	2.7929	4.7731	4.1762	4.9950	2.4837	3.0897	3.0897	3.9614	2.4570	5.7271	4.8280	6.0564
C5	2.9624	2.5354	1.3925	3.6207		2.4046	1.3877	2.7745	2.4023	4.0309	2.9223	2.9223	1.0832	3.3786	2.1443	3.8576	3.3842
C6	3.8540	2.4892	1.3944	2.7929	2.4046		2.7765	1.3839	2.4030	4.6148	4.1792	4.1792	3.3915	1.0827	3.8595	2.1410	3.3847
C7	4.3500	3.8047	2.4125	4.7731	1.3877	2.7765		2.4049	1.3871	5.4179	4.2405	4.2405	2.1368	3.8590	1.0830	3.3864	2.1443
C8	4.9967	3.7704	2.4103	4.1762	2.7745	1.3839	2.4049		1.3901	5.8618	5.1844	5.1844	3.8577	2.1524	3.3876	1.0831	2.1483
C9	5.1978	4.2860	2.7846	4.9950	2.4023	2.4030	1.3871	1.3901		6.1976	5.2105	5.2105	3.3788	3.3914	2.1460	2.1475	1.0835
H10	1.0874	2.1277	3.4851	2.4837	4.0309	4.6148	5.4179	5.8618	6.1976		1.7802	1.7802	3.6676	4.7060	6.0549	6.7535	7.2678
H11	1.0921	2.1579	2.8695	3.0897	2.9223	4.1792	4.2405	5.1844	5.2105	1.7802		1.7635	2.3693	4.6137	4.7277	6.1818	6.2209
H12	1.0921	2.1579	2.8695	3.0897	2.9223	4.1792	4.2405	5.1844	5.2105	1.7802	1.7635		2.3693	4.6137	4.7277	6.1818	6.2209
H13	2.5888	2.7630	2.1539	3.9614	1.0832	3.3915	2.1368	3.8577	3.3788	3.6676	2.3693	2.3693		4.2777	2.4564	4.9408	4.2712
H14	4.1583	2.6543	2.1359	2.4570	3.3786	1.0827	3.8590	2.1524	3.3914	4.7060	4.6137	4.6137	4.2777		4.9420	2.4827	4.2888
H15	4.9677	4.6773	3.3924	5.7271	2.1443	3.8595	1.0830	3.3876	2.1460	6.0549	4.7277	4.7277	2.4564	4.9420		4.2825	2.4717
H16	5.9553	4.6297	3.3909	4.8280	3.8576	2.1410	3.3864	1.0831	2.1475	6.7535	6.1818	6.1818	4.9408	2.4827	4.2825		2.4747
H17	6.2543	5.3694	3.8680	6.0564	3.3842	3.3847	2.1443	2.1483	1.0835	7.2678	6.2209	6.2209	4.2712	4.2888	2.4717	2.4747

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.081	C1	C2	O4	121.022
C2	C1	H10	108.615	C2	C1	H11	110.729
C2	C1	H12	110.729	C2	C3	C5	122.268
C2	C3	C6	118.460	C3	C2	O4	120.898
C3	C5	C7	120.395	C3	C5	H13	120.404
C3	C6	C8	120.348	C3	C6	H14	118.603
C5	C3	C6	119.272	C5	C7	C9	119.941
C5	C7	H15	119.917	C6	C8	C9	120.055
C6	C8	H16	119.924	C7	C5	H13	119.202
C7	C9	C8	119.989	C7	C9	H17	119.947
C8	C6	H14	121.049	C8	C9	H17	120.064
C9	C7	H15	120.141	C9	C8	H16	120.021
H10	C1	H11	109.533	H10	C1	H12	109.533
H11	C1	H12	107.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	C	0.164
3	C	-0.012
4	O	-0.288
5	C	-0.113
6	C	-0.136
7	C	-0.123
8	C	-0.104
9	C	-0.111
10	H	0.169
11	H	0.148
12	H	0.148
13	H	0.158
14	H	0.159
15	H	0.126
16	H	0.131
17	H	0.129

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

	x	y	z	Total
	1.893	-2.507	0.000	3.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.894	5.594	0.000
y	5.594	-54.515	0.000
z	0.000	0.000	-55.376

Traceless
	x	y	z
x	8.052	5.594	0.000
y	5.594	-3.380	0.000
z	0.000	0.000	-4.672

Polar
3z²-r²	-9.344
x²-y²	7.621
xy	5.594
xz	0.000
yz	0.000

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

	x	y	z
x	14.706	0.630	0.000
y	0.630	17.457	0.000
z	0.000	0.000	7.778

<r²> (average value of r²) Å²

<r²>	343.479
(<r²>)^1/2	18.533

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: wB97X-D/TZVP

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
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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)