CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-384.848440
Energy at 298.15K	-384.856899
HF Energy	-384.848440
Nuclear repulsion energy	404.076623

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3090	7.08
2	A'	3224	3086	10.28
3	A'	3214	3077	15.63
4	A'	3205	3067	7.23
5	A'	3193	3056	0.13
6	A'	3183	3046	10.31
7	A'	3064	2932	2.19
8	A'	1797	1720	186.16
9	A'	1671	1599	16.76
10	A'	1655	1584	10.87
11	A'	1541	1475	1.75
12	A'	1493	1429	17.24
13	A'	1470	1407	8.83
14	A'	1385	1326	71.62
15	A'	1377	1318	4.36
16	A'	1353	1295	0.72
17	A'	1297	1242	167.33
18	A'	1212	1160	7.45
19	A'	1182	1131	1.59
20	A'	1121	1073	9.57
21	A'	1096	1049	0.42
22	A'	1057	1011	6.11
23	A'	1023	979	0.90
24	A'	965	924	26.32
25	A'	746	714	1.24
26	A'	623	596	0.91
27	A'	595	569	26.67
28	A'	465	445	0.57
29	A'	367	351	0.80
30	A'	225	216	5.80
31	A"	3131	2996	6.00
32	A"	1481	1417	10.35
33	A"	1048	1003	0.41
34	A"	1029	985	0.36
35	A"	1012	969	0.17
36	A"	962	920	2.53
37	A"	877	839	0.14
38	A"	785	751	33.83
39	A"	715	685	34.62
40	A"	603	577	10.98
41	A"	430	411	0.22
42	A"	413	396	0.01
43	A"	208	199	0.20
44	A"	155	148	0.00
45	A"	61	59	3.51

Unscaled Zero Point Vibrational Energy (zpe) 30466.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 29159.4 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 B1B95/cc-pVTZ

A	B	C
0.12483	0.04117	0.03113

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	2.119	0.000
C2	0.282	1.676	0.000
C3	0.000	0.211	0.000
O4	-0.618	2.478	0.000
C5	1.011	-0.740	0.000
C6	-1.326	-0.203	0.000
C7	0.702	-2.089	0.000
C8	-1.636	-1.548	0.000
C9	-0.621	-2.493	0.000
H10	1.748	3.203	0.000
H11	2.242	1.740	0.878
H12	2.242	1.740	-0.878
H13	2.046	-0.430	0.000
H14	-2.100	0.550	0.000
H15	1.494	-2.823	0.000
H16	-2.669	-1.863	0.000
H17	-0.863	-3.546	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5072	2.5708	2.3678	2.9462	3.8324	4.3303	4.9723	5.1736	1.0839	1.0889	1.0889	2.5702	4.1315	4.9476	5.9282	6.2275
C2	1.5072		1.4920	1.2057	2.5236	2.4731	3.7883	3.7508	4.2657	2.1173	2.1492	2.1492	2.7478	2.6340	4.6594	4.6078	5.3460
C3	2.5708	1.4920		2.3503	1.3880	1.3893	2.4045	2.4016	2.7743	3.4655	2.8524	2.8524	2.1445	2.1269	3.3817	3.3800	3.8547
O4	2.3678	1.2057	2.3503		3.6073	2.7733	4.7543	4.1526	4.9714	2.4750	3.0821	3.0821	3.9447	2.4316	5.7067	4.8017	6.0293
C5	2.9462	2.5236	1.3880	3.6073		2.3985	1.3842	2.7677	2.3957	4.0111	2.9041	2.9041	1.0803	3.3678	2.1384	3.8478	3.3747
C6	3.8324	2.4731	1.3893	2.7733	2.3985		2.7696	1.3798	2.3962	4.5885	4.1569	4.1569	3.3804	1.0795	3.8495	2.1352	3.3749
C7	4.3303	3.7883	2.4045	4.7543	1.3842	2.7696		2.3997	1.3835	5.3944	4.2192	4.2192	2.1351	3.8489	1.0800	3.3781	2.1384
C8	4.9723	3.7508	2.4016	4.1526	2.7677	1.3798	2.3997		1.3869	5.8327	5.1592	5.1592	3.8481	2.1484	3.3798	1.0800	2.1426
C9	5.1736	4.2657	2.7743	4.9714	2.3957	2.3962	1.3835	1.3869		6.1693	5.1852	5.1852	3.3721	3.3833	2.1409	2.1421	1.0804
H10	1.0839	2.1173	3.4655	2.4750	4.0111	4.5885	5.3944	5.8327	6.1693		1.7767	1.7767	3.6455	4.6738	6.0313	6.7215	7.2366
H11	1.0889	2.1492	2.8524	3.0821	2.9041	4.1569	4.2192	5.1592	5.1852	1.7767		1.7563	2.3491	4.5867	4.7062	6.1539	6.1930
H12	1.0889	2.1492	2.8524	3.0821	2.9041	4.1569	4.2192	5.1592	5.1852	1.7767	1.7563		2.3491	4.5867	4.7062	6.1539	6.1930
H13	2.5702	2.7478	2.1445	3.9447	1.0803	3.3804	2.1351	3.8481	3.3721	3.6455	2.3491	2.3491		4.2604	2.4556	4.9281	4.2631
H14	4.1315	2.6340	2.1269	2.4316	3.3678	1.0795	3.8489	2.1484	3.3833	4.6738	4.5867	4.5867	4.2604		4.9288	2.4798	4.2787
H15	4.9476	4.6594	3.3817	5.7067	2.1384	3.8495	1.0800	3.3798	2.1409	6.0313	4.7062	4.7062	2.4556	4.9288		4.2719	2.4657
H16	5.9282	4.6078	3.3800	4.8017	3.8478	2.1352	3.3781	1.0800	2.1421	6.7215	6.1539	6.1539	4.9281	2.4798	4.2719		2.4678
H17	6.2275	5.3460	3.8547	6.0293	3.3747	3.3749	2.1384	2.1426	1.0804	7.2366	6.1930	6.1930	4.2631	4.2787	2.4657	2.4678

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.993	C1	C2	O4	121.169
C2	C1	H10	108.489	C2	C1	H11	110.723
C2	C1	H12	110.723	C2	C3	C5	122.342
C2	C3	C6	118.211	C3	C2	O4	120.838
C3	C5	C7	120.307	C3	C5	H13	120.126
C3	C6	C8	120.293	C3	C6	H14	118.430
C5	C3	C6	119.448	C5	C7	C9	119.902
C5	C7	H15	119.902	C6	C8	C9	120.013
C6	C8	H16	119.974	C7	C5	H13	119.567
C7	C9	C8	120.037	C7	C9	H17	119.932
C8	C6	H14	121.277	C8	C9	H17	120.031
C9	C7	H15	120.196	C9	C8	H16	120.013
H10	C1	H11	109.703	H10	C1	H12	109.703
H11	C1	H12	107.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	C	0.252
3	C	0.013
4	O	-0.290
5	C	-0.136
6	C	-0.117
7	C	-0.143
8	C	-0.136
9	C	-0.117
10	H	0.136
11	H	0.127
12	H	0.127
13	H	0.128
14	H	0.144
15	H	0.130
16	H	0.134
17	H	0.135

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

	x	y	z	Total
	1.847	-2.389	0.000	3.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.127	5.435	0.000
y	5.435	-53.699	0.000
z	0.000	0.000	-54.767

Traceless
	x	y	z
x	7.106	5.435	0.000
y	5.435	-2.752	0.000
z	0.000	0.000	-4.354

Polar
3z²-r²	-8.709
x²-y²	6.572
xy	5.435
xz	0.000
yz	0.000

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

	x	y	z
x	14.784	0.845	0.000
y	0.845	17.874	0.000
z	0.000	0.000	7.281

<r²> (average value of r²) Å²

<r²>	340.865
(<r²>)^1/2	18.463

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B1B95/cc-pVTZ

States and conformations

	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: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)