CCCBDB calculation results Page

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

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-384.843763
Energy at 298.15K	-384.852122
HF Energy	-384.843763
Nuclear repulsion energy	403.686979

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3095	7.09
2	A'	3229	3090	8.76
3	A'	3220	3081	13.68
4	A'	3211	3073	5.82
5	A'	3201	3063	0.15
6	A'	3189	3052	10.14
7	A'	3070	2937	2.00
8	A'	1797	1720	200.50
9	A'	1669	1597	17.73
10	A'	1653	1582	11.03
11	A'	1539	1473	1.85
12	A'	1494	1429	17.00
13	A'	1474	1411	9.69
14	A'	1389	1329	67.84
15	A'	1375	1315	4.30
16	A'	1352	1294	0.38
17	A'	1294	1238	181.35
18	A'	1215	1163	8.34
19	A'	1187	1136	2.08
20	A'	1122	1073	10.35
21	A'	1097	1050	0.40
22	A'	1056	1011	7.08
23	A'	1023	979	1.03
24	A'	965	924	25.58
25	A'	747	715	1.18
26	A'	627	600	0.99
27	A'	599	573	25.81
28	A'	467	447	0.57
29	A'	368	352	0.63
30	A'	225	215	5.85
31	A"	3139	3004	5.87
32	A"	1482	1418	13.74
33	A"	1043	998	0.55
34	A"	1007	963	0.39
35	A"	991	949	0.20
36	A"	945	904	2.03
37	A"	871	834	0.15
38	A"	766	733	58.53
39	A"	676	647	21.00
40	A"	594	568	9.19
41	A"	420	401	0.17
42	A"	407	389	0.00
43	A"	195	186	0.21
44	A"	152	145	0.00
45	A"	54	52	3.78

Unscaled Zero Point Vibrational Energy (zpe) 30413.3 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 29102.4 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/TZVP

A	B	C
0.12461	0.04108	0.03107

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	2.118	0.000
C2	0.286	1.678	0.000
C3	0.000	0.211	0.000
O4	-0.613	2.483	0.000
C5	1.011	-0.743	0.000
C6	-1.328	-0.201	0.000
C7	0.698	-2.092	0.000
C8	-1.641	-1.546	0.000
C9	-0.627	-2.495	0.000
H10	1.758	3.203	0.000
H11	2.248	1.738	0.879
H12	2.248	1.738	-0.879
H13	2.048	-0.436	0.000
H14	-2.103	0.553	0.000
H15	1.490	-2.829	0.000
H16	-2.675	-1.861	0.000
H17	-0.871	-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		1.5086	2.5737	2.3699	2.9495	3.8371	4.3346	4.9778	5.1791	1.0850	1.0900	1.0900	2.5742	4.1385	4.9525	5.9348	6.2340
C2	1.5086		1.4943	1.2066	2.5269	2.4770	3.7927	3.7558	4.2710	2.1196	2.1516	2.1516	2.7523	2.6399	4.6647	4.6138	5.3524
C3	2.5737	1.4943		2.3533	1.3897	1.3909	2.4069	2.4042	2.7773	3.4698	2.8565	2.8565	2.1477	2.1303	3.3852	3.3835	3.8588
O4	2.3699	1.2066	2.3533		3.6115	2.7779	4.7596	4.1584	4.9776	2.4778	3.0848	3.0848	3.9501	2.4380	5.7129	4.8084	6.0367
C5	2.9495	2.5269	1.3897	3.6115		2.4010	1.3853	2.7703	2.3980	4.0155	2.9085	2.9085	1.0815	3.3723	2.1402	3.8515	3.3780
C6	3.8371	2.4770	1.3909	2.7779	2.4010		2.7720	1.3810	2.3983	4.5947	4.1626	4.1626	3.3845	1.0808	3.8531	2.1372	3.3781
C7	4.3346	3.7927	2.4069	4.7596	1.3853	2.7720		2.4015	1.3847	5.4000	4.2247	4.2247	2.1364	3.8526	1.0811	3.3810	2.1405
C8	4.9778	3.7558	2.4042	4.1584	2.7703	1.3810	2.4015		1.3879	5.8398	5.1656	5.1656	3.8518	2.1497	3.3827	1.0812	2.1445
C9	5.1791	4.2710	2.7773	4.9776	2.3980	2.3983	1.3847	1.3879		6.1762	5.1918	5.1918	3.3750	3.3861	2.1428	2.1439	1.0815
H10	1.0850	2.1196	3.4698	2.4778	4.0155	4.5947	5.4000	5.8398	6.1762		1.7774	1.7774	3.6504	4.6824	6.0373	6.7297	7.2446
H11	1.0900	2.1516	2.8565	3.0848	2.9085	4.1626	4.2247	5.1656	5.1918	1.7774		1.7588	2.3539	4.5944	4.7121	6.1615	6.2006
H12	1.0900	2.1516	2.8565	3.0848	2.9085	4.1626	4.2247	5.1656	5.1918	1.7774	1.7588		2.3539	4.5944	4.7121	6.1615	6.2006
H13	2.5742	2.7523	2.1477	3.9501	1.0815	3.3845	2.1364	3.8518	3.3750	3.6504	2.3539	2.3539		4.2668	2.4567	4.9330	4.2666
H14	4.1385	2.6399	2.1303	2.4380	3.3723	1.0808	3.8526	2.1497	3.3861	4.6824	4.5944	4.5944	4.2668		4.9337	2.4808	4.2821
H15	4.9525	4.6647	3.3852	5.7129	2.1402	3.8531	1.0811	3.3827	2.1428	6.0373	4.7121	4.7121	2.4567	4.9337		4.2757	2.4680
H16	5.9348	4.6138	3.3835	4.8084	3.8515	2.1372	3.3810	1.0812	2.1439	6.7297	6.1615	6.1615	4.9330	2.4808	4.2757		2.4700
H17	6.2340	5.3524	3.8588	6.0367	3.3780	3.3781	2.1405	2.1445	1.0815	7.2446	6.2006	6.2006	4.2666	4.2821	2.4680	2.4700

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.982	C1	C2	O4	121.175
C2	C1	H10	108.518	C2	C1	H11	110.760
C2	C1	H12	110.760	C2	C3	C5	122.326
C2	C3	C6	118.255	C3	C2	O4	120.843
C3	C5	C7	120.303	C3	C5	H13	120.193
C3	C6	C8	120.296	C3	C6	H14	118.514
C5	C3	C6	119.419	C5	C7	C9	119.924
C5	C7	H15	119.890	C6	C8	C9	120.028
C6	C8	H16	119.963	C7	C5	H13	119.504
C7	C9	C8	120.028	C7	C9	H17	119.934
C8	C6	H14	121.190	C8	C9	H17	120.037
C9	C7	H15	120.185	C9	C8	H16	120.008
H10	C1	H11	109.608	H10	C1	H12	109.608
H11	C1	H12	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	0.150
3	C	-0.048
4	O	-0.281
5	C	-0.072
6	C	-0.113
7	C	-0.120
8	C	-0.099
9	C	-0.109
10	H	0.163
11	H	0.148
12	H	0.148
13	H	0.156
14	H	0.158
15	H	0.122
16	H	0.126
17	H	0.124

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

	x	y	z	Total
	1.911	-2.485	0.000	3.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.166	5.665	0.000
y	5.665	-54.173	0.000
z	0.000	0.000	-55.222

Traceless
	x	y	z
x	7.532	5.665	0.000
y	5.665	-2.979	0.000
z	0.000	0.000	-4.553

Polar
3z²-r²	-9.107
x²-y²	7.007
xy	5.665
xz	0.000
yz	0.000

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

	x	y	z
x	14.694	0.657	0.000
y	0.657	17.675	0.000
z	0.000	0.000	7.658

<r²> (average value of r²) Å²

<r²>	341.697
(<r²>)^1/2	18.485

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B1B95/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: B1B95/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)