CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-384.625967
Energy at 298.15K	-384.634470
HF Energy	-384.625967
Nuclear repulsion energy	401.516188

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3116	9.96
2	A'	3258	3108	13.26
3	A'	3248	3098	22.73
4	A'	3238	3088	5.89
5	A'	3228	3079	0.11
6	A'	3213	3064	10.01
7	A'	3079	2936	2.27
8	A'	1730	1650	118.59
9	A'	1686	1608	22.70
10	A'	1663	1586	23.64
11	A'	1562	1490	1.33
12	A'	1516	1445	17.24
13	A'	1511	1441	17.54
14	A'	1435	1368	53.28
15	A'	1405	1340	3.25
16	A'	1388	1324	1.51
17	A'	1337	1275	196.63
18	A'	1245	1187	8.82
19	A'	1224	1167	1.92
20	A'	1140	1087	9.17
21	A'	1125	1073	0.59
22	A'	1071	1021	4.68
23	A'	1042	993	0.67
24	A'	997	951	18.84
25	A'	760	725	0.44
26	A'	642	612	0.84
27	A'	600	572	25.29
28	A'	478	456	1.42
29	A'	375	358	0.86
30	A'	226	215	6.00
31	A"	3155	3009	7.60
32	A"	1524	1453	16.44
33	A"	1083	1033	1.26
34	A"	1058	1009	0.74
35	A"	1033	985	0.46
36	A"	983	937	3.67
37	A"	896	855	0.26
38	A"	806	769	39.94
39	A"	729	695	43.49
40	A"	618	589	11.07
41	A"	437	416	0.19
42	A"	423	403	0.03
43	A"	173	165	0.58
44	A"	158	151	0.04
45	A"	68	65	4.19

Unscaled Zero Point Vibrational Energy (zpe) 30914.3 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 29483.0 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 B1B95/6-31G

A	B	C
0.12296	0.04077	0.03079

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.655	2.188	0.000
C2	0.228	1.689	0.000
C3	0.000	0.213	0.000
O4	-0.722	2.474	0.000
C5	1.050	-0.711	0.000
C6	-1.322	-0.246	0.000
C7	0.780	-2.079	0.000
C8	-1.591	-1.610	0.000
C9	-0.539	-2.529	0.000
H10	1.637	3.277	0.000
H11	2.194	1.835	0.883
H12	2.194	1.835	-0.883
H13	2.077	-0.368	0.000
H14	-2.121	0.485	0.000
H15	1.598	-2.789	0.000
H16	-2.616	-1.960	0.000
H17	-0.748	-3.593	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5116	2.5771	2.3935	2.9620	3.8456	4.3562	4.9967	5.2032	1.0883	1.0934	1.0934	2.5912	4.1422	4.9780	5.9538	6.2605
C2	1.5116		1.4940	1.2321	2.5372	2.4797	3.8086	3.7678	4.2879	2.1226	2.1602	2.1602	2.7665	2.6397	4.6834	4.6264	5.3712
C3	2.5771	1.4940		2.3740	1.3983	1.3993	2.4210	2.4198	2.7947	3.4738	2.8677	2.8677	2.1571	2.1382	3.4007	3.4006	3.8781
O4	2.3935	1.2321	2.3740		3.6448	2.7862	4.7947	4.1761	5.0071	2.4915	3.1129	3.1129	3.9893	2.4325	5.7520	4.8217	6.0669
C5	2.9620	2.5372	1.3983	3.6448		2.4166	1.3943	2.7899	2.4149	4.0307	2.9274	2.9274	1.0836	3.3885	2.1492	3.8728	3.3964
C6	3.8456	2.4797	1.3993	2.7862	2.4166		2.7888	1.3901	2.4133	4.6008	4.1799	4.1799	3.4015	1.0830	3.8717	2.1472	3.3948
C7	4.3562	3.8086	2.4210	4.7947	1.3943	2.7888		2.4175	1.3944	5.4238	4.2539	4.2539	2.1472	3.8715	1.0830	3.3988	2.1510
C8	4.9967	3.7678	2.4198	4.1761	2.7899	1.3901	2.4175		1.3969	5.8569	5.1938	5.1938	3.8734	2.1606	3.4001	1.0830	2.1541
C9	5.2032	4.2879	2.7947	5.0071	2.4149	2.4133	1.3944	1.3969		6.2006	5.2247	5.2247	3.3942	3.4037	2.1530	2.1537	1.0834
H10	1.0883	2.1226	3.4738	2.4915	4.0307	4.6008	5.4238	5.8569	6.2006		1.7801	1.7801	3.6711	4.6816	6.0660	6.7461	7.2715
H11	1.0934	2.1602	2.8677	3.1129	2.9274	4.1799	4.2539	5.1938	5.2247	1.7801		1.7657	2.3759	4.6066	4.7451	6.1900	6.2363
H12	1.0934	2.1602	2.8677	3.1129	2.9274	4.1799	4.2539	5.1938	5.2247	1.7801	1.7657		2.3759	4.6066	4.7451	6.1900	6.2363
H13	2.5912	2.7665	2.1571	3.9893	1.0836	3.4015	2.1472	3.8734	3.3942	3.6711	2.3759	2.3759		4.2840	2.4683	4.9564	4.2875
H14	4.1422	2.6397	2.1382	2.4325	3.3885	1.0830	3.8715	2.1606	3.4037	4.6816	4.6066	4.6066	4.2840		4.9544	2.4938	4.3019
H15	4.9780	4.6834	3.4007	5.7520	2.1492	3.8717	1.0830	3.4001	2.1530	6.0660	4.7451	4.7451	2.4683	4.9544		4.2951	2.4798
H16	5.9538	4.6264	3.4006	4.8217	3.8728	2.1472	3.3988	1.0830	2.1537	6.7461	6.1900	6.1900	4.9564	2.4938	4.2951		2.4812
H17	6.2605	5.3712	3.8781	6.0669	3.3964	3.3948	2.1510	2.1541	1.0834	7.2715	6.2363	6.2363	4.2875	4.3019	2.4798	2.4812

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.054	C1	C2	O4	121.137
C2	C1	H10	108.354	C2	C1	H11	111.024
C2	C1	H12	111.024	C2	C3	C5	122.578
C2	C3	C6	117.929	C3	C2	O4	120.809
C3	C5	C7	120.209	C3	C5	H13	120.189
C3	C6	C8	120.335	C3	C6	H14	118.389
C5	C3	C6	119.493	C5	C7	C9	119.985
C5	C7	H15	119.837	C6	C8	C9	119.971
C6	C8	H16	119.997	C7	C5	H13	119.602
C7	C9	C8	120.008	C7	C9	H17	119.956
C8	C6	H14	121.276	C8	C9	H17	120.036
C9	C7	H15	120.178	C9	C8	H16	120.032
H10	C1	H11	109.359	H10	C1	H12	109.359
H11	C1	H12	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	0.302
3	C	-0.012
4	O	-0.420
5	C	-0.146
6	C	-0.145
7	C	-0.167
8	C	-0.163
9	C	-0.141
10	H	0.199
11	H	0.185
12	H	0.185
13	H	0.163
14	H	0.202
15	H	0.164
16	H	0.166
17	H	0.165

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

	x	y	z	Total
	2.097	-2.623	0.000	3.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.923	6.228	0.000
y	6.228	-53.623	0.000
z	0.000	0.000	-54.614

Traceless
	x	y	z
x	7.196	6.228	0.000
y	6.228	-2.854	0.000
z	0.000	0.000	-4.342

Polar
3z²-r²	-8.683
x²-y²	6.700
xy	6.228
xz	0.000
yz	0.000

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

	x	y	z
x	13.379	0.414	0.000
y	0.414	16.435	0.000
z	0.000	0.000	4.890

<r²> (average value of r²) Å²

<r²>	344.167
(<r²>)^1/2	18.552

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)