CCCBDB calculation results Page

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

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-384.871423
Energy at 298.15K	-384.879662
HF Energy	-384.871423
Nuclear repulsion energy	402.296458

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3097	7.14
2	A'	3206	3092	8.74
3	A'	3198	3084	12.90
4	A'	3189	3075	5.58
5	A'	3179	3065	0.10
6	A'	3164	3051	10.14
7	A'	3048	2939	2.09
8	A'	1771	1708	195.36
9	A'	1652	1593	21.71
10	A'	1634	1575	8.65
11	A'	1526	1471	0.62
12	A'	1484	1431	18.42
13	A'	1465	1413	11.30
14	A'	1383	1334	63.39
15	A'	1366	1317	3.43
16	A'	1341	1293	3.03
17	A'	1281	1235	182.06
18	A'	1202	1160	16.27
19	A'	1187	1145	0.67
20	A'	1110	1071	7.35
21	A'	1096	1057	2.23
22	A'	1051	1014	7.13
23	A'	1021	984	0.95
24	A'	958	924	28.36
25	A'	745	718	0.84
26	A'	631	608	0.98
27	A'	599	578	24.63
28	A'	466	449	0.75
29	A'	365	352	0.65
30	A'	215	207	5.02
31	A"	3115	3004	5.91
32	A"	1474	1421	13.60
33	A"	1040	1003	0.67
34	A"	1000	965	0.41
35	A"	984	949	0.21
36	A"	939	905	2.02
37	A"	864	834	0.18
38	A"	763	736	55.94
39	A"	680	656	25.04
40	A"	594	573	9.25
41	A"	420	405	0.26
42	A"	407	393	0.00
43	A"	152	147	0.01
44	A"	141	136	0.12
45	A"	51	49	3.81

Unscaled Zero Point Vibrational Energy (zpe) 30183.4 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 29105.9 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 B3PW91/TZVP

A	B	C
0.12396	0.04074	0.03084

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.678	2.182	0.000
C2	0.251	1.687	0.000
C3	0.000	0.211	0.000
O4	-0.675	2.472	0.000
C5	1.033	-0.728	0.000
C6	-1.324	-0.235	0.000
C7	0.747	-2.087	0.000
C8	-1.609	-1.590	0.000
C9	-0.573	-2.519	0.000
H10	1.673	3.270	0.000
H11	2.216	1.822	0.881
H12	2.216	1.822	-0.881
H13	2.067	-0.404	0.000
H14	-2.115	0.506	0.000
H15	1.556	-2.809	0.000
H16	-2.639	-1.927	0.000
H17	-0.795	-3.581	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5109	2.5883	2.3716	2.9803	3.8540	4.3689	5.0031	5.2121	1.0882	1.0933	1.0933	2.6150	4.1469	4.9922	5.9602	6.2708
C2	1.5109		1.4971	1.2138	2.5386	2.4847	3.8066	3.7680	4.2862	2.1279	2.1580	2.1580	2.7700	2.6441	4.6818	4.6275	5.3707
C3	2.5883	1.4971		2.3592	1.3960	1.3970	2.4166	2.4151	2.7899	3.4863	2.8777	2.8777	2.1568	2.1353	3.3976	3.3968	3.8744
O4	2.3716	1.2138	2.3592		3.6271	2.7832	4.7754	4.1676	4.9920	2.4804	3.0917	3.0917	3.9740	2.4365	5.7329	4.8171	6.0536
C5	2.9803	2.5386	1.3960	3.6271		2.4078	1.3886	2.7787	2.4055	4.0488	2.9458	2.9458	1.0837	3.3809	2.1458	3.8631	3.3882
C6	3.8540	2.4847	1.3970	2.7832	2.4078		2.7785	1.3848	2.4047	4.6114	4.1877	4.1877	3.3952	1.0837	3.8627	2.1432	3.3874
C7	4.3689	3.8066	2.4166	4.7754	1.3886	2.7785		2.4079	1.3890	5.4361	4.2675	4.2675	2.1384	3.8619	1.0843	3.3906	2.1473
C8	5.0031	3.7680	2.4151	4.1676	2.7787	1.3848	2.4079		1.3916	5.8642	5.2005	5.2005	3.8623	2.1562	3.3915	1.0844	2.1505
C9	5.2121	4.2862	2.7899	4.9920	2.4055	2.4047	1.3890	1.3916		6.2094	5.2343	5.2343	3.3825	3.3955	2.1485	2.1500	1.0846
H10	1.0882	2.1279	3.4863	2.4804	4.0488	4.6114	5.4361	5.8642	6.2094		1.7800	1.7800	3.6952	4.6891	6.0800	6.7530	7.2817
H11	1.0933	2.1580	2.8777	3.0917	2.9458	4.1877	4.2675	5.2005	5.2343	1.7800		1.7627	2.3989	4.6113	4.7599	6.1971	6.2475
H12	1.0933	2.1580	2.8777	3.0917	2.9458	4.1877	4.2675	5.2005	5.2343	1.7800	1.7627		2.3989	4.6113	4.7599	6.1971	6.2475
H13	2.6150	2.7700	2.1568	3.9740	1.0837	3.3952	2.1384	3.8623	3.3825	3.6952	2.3989	2.3989		4.2798	2.4584	4.9467	4.2757
H14	4.1469	2.6441	2.1353	2.4365	3.3809	1.0837	3.8619	2.1562	3.3955	4.6891	4.6113	4.6113	4.2798		4.9462	2.4887	4.2944
H15	4.9922	4.6818	3.3976	5.7329	2.1458	3.8627	1.0843	3.3915	2.1485	6.0800	4.7599	4.7599	2.4584	4.9462		4.2873	2.4746
H16	5.9602	4.6275	3.3968	4.8171	3.8631	2.1432	3.3906	1.0844	2.1500	6.7530	6.1971	6.1971	4.9467	2.4887	4.2873		2.4773
H17	6.2708	5.3707	3.8744	6.0536	3.3882	3.3874	2.1473	2.1505	1.0846	7.2817	6.2475	6.2475	4.2757	4.2944	2.4746	2.4773

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.746	C1	C2	O4	120.627
C2	C1	H10	108.824	C2	C1	H11	110.909
C2	C1	H12	110.909	C2	C3	C5	122.638
C2	C3	C6	118.264	C3	C2	O4	120.627
C3	C5	C7	120.413	C3	C5	H13	120.341
C3	C6	C8	120.491	C3	C6	H14	118.254
C5	C3	C6	119.098	C5	C7	C9	120.002
C5	C7	H15	119.895	C6	C8	C9	120.019
C6	C8	H16	119.963	C7	C5	H13	119.246
C7	C9	C8	119.976	C7	C9	H17	119.970
C8	C6	H14	121.255	C8	C9	H17	120.054
C9	C7	H15	120.104	C9	C8	H16	120.018
H10	C1	H11	109.361	H10	C1	H12	109.361
H11	C1	H12	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	C	0.144
3	C	-0.026
4	O	-0.279
5	C	-0.087
6	C	-0.121
7	C	-0.108
8	C	-0.090
9	C	-0.101
10	H	0.166
11	H	0.146
12	H	0.146
13	H	0.145
14	H	0.148
15	H	0.116
16	H	0.121
17	H	0.119

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

	x	y	z	Total
	1.917	-2.512	0.000	3.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.127	5.709	0.000
y	5.709	-54.189	0.000
z	0.000	0.000	-55.272

Traceless
	x	y	z
x	7.603	5.709	0.000
y	5.709	-2.989	0.000
z	0.000	0.000	-4.614

Polar
3z²-r²	-9.228
x²-y²	7.062
xy	5.709
xz	0.000
yz	0.000

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

	x	y	z
x	14.825	0.693	0.000
y	0.693	17.944	0.000
z	0.000	0.000	7.726

<r²> (average value of r²) Å²

<r²>	344.074
(<r²>)^1/2	18.549

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)