CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-384.443447
Energy at 298.15K	-384.451768
HF Energy	-384.443447
Nuclear repulsion energy	401.786781

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3087	6.48
2	A'	3240	3079	12.36
3	A'	3231	3071	19.56
4	A'	3222	3062	5.33
5	A'	3213	3053	0.10
6	A'	3203	3044	8.57
7	A'	3077	2924	1.90
8	A'	1821	1730	168.66
9	A'	1685	1601	20.21
10	A'	1666	1583	7.43
11	A'	1548	1471	1.70
12	A'	1503	1429	20.56
13	A'	1494	1420	8.93
14	A'	1409	1339	72.00
15	A'	1397	1327	4.00
16	A'	1351	1284	3.53
17	A'	1310	1245	174.07
18	A'	1213	1153	13.07
19	A'	1195	1135	0.56
20	A'	1123	1067	7.10
21	A'	1109	1054	1.33
22	A'	1063	1011	5.16
23	A'	1023	972	0.74
24	A'	975	927	21.57
25	A'	751	714	0.87
26	A'	629	598	0.99
27	A'	598	568	26.31
28	A'	468	445	0.78
29	A'	367	349	0.84
30	A'	216	206	4.91
31	A"	3149	2992	6.08
32	A"	1503	1428	11.90
33	A"	1056	1004	1.71
34	A"	1017	966	0.43
35	A"	994	944	0.38
36	A"	951	904	2.51
37	A"	872	828	0.19
38	A"	780	742	35.53
39	A"	710	674	31.15
40	A"	604	574	9.77
41	A"	430	409	0.06
42	A"	415	394	0.01
43	A"	171	163	0.35
44	A"	154	147	0.02
45	A"	65	62	3.35

Unscaled Zero Point Vibrational Energy (zpe) 30609.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 29088.1 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 PBE1PBE/6-31G*

A	B	C
0.12342	0.04072	0.03079

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	2.219	0.000
C2	0.216	1.691	0.000
C3	0.000	0.212	0.000
O4	-0.731	2.455	0.000
C5	1.053	-0.708	0.000
C6	-1.318	-0.258	0.000
C7	0.792	-2.075	0.000
C8	-1.579	-1.621	0.000
C9	-0.523	-2.532	0.000
H10	1.600	3.309	0.000
H11	2.182	1.871	0.883
H12	2.182	1.871	-0.883
H13	2.083	-0.363	0.000
H14	-2.120	0.474	0.000
H15	1.615	-2.784	0.000
H16	-2.606	-1.978	0.000
H17	-0.726	-3.600	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5117	2.5872	2.3758	2.9836	3.8525	4.3750	5.0059	5.2169	1.0910	1.0962	1.0962	2.6204	4.1386	5.0023	5.9644	6.2784
C2	1.5117		1.4949	1.2171	2.5410	2.4804	3.8095	3.7672	4.2872	2.1292	2.1622	2.1622	2.7756	2.6343	4.6883	4.6284	5.3739
C3	2.5872	1.4949		2.3594	1.3985	1.3993	2.4197	2.4192	2.7931	3.4863	2.8799	2.8799	2.1611	2.1363	3.4032	3.4034	3.8800
O4	2.3758	1.2171	2.3594		3.6318	2.7757	4.7790	4.1631	4.9912	2.4829	3.0992	3.0992	3.9827	2.4193	5.7402	4.8126	6.0546
C5	2.9836	2.5410	1.3985	3.6318		2.4138	1.3914	2.7864	2.4108	4.0543	2.9508	2.9508	1.0864	3.3865	2.1502	3.8731	3.3953
C6	3.8525	2.4804	1.3993	2.7757	2.4138		2.7844	1.3877	2.4089	4.6087	4.1908	4.1908	3.4031	1.0858	3.8710	2.1483	3.3937
C7	4.3750	3.8095	2.4197	4.7790	1.3914	2.7844		2.4143	1.3924	5.4442	4.2760	4.2760	2.1445	3.8699	1.0866	3.3990	2.1518
C8	5.0059	3.7672	2.4192	4.1631	2.7864	1.3877	2.4143		1.3947	5.8663	5.2078	5.2078	3.8728	2.1635	3.3998	1.0866	2.1549
C9	5.2169	4.2872	2.7931	4.9912	2.4108	2.4089	1.3924	1.3947		6.2150	5.2427	5.2427	3.3912	3.4037	2.1535	2.1549	1.0869
H10	1.0910	2.1292	3.4863	2.4829	4.0543	4.6087	5.4442	5.8663	6.2150		1.7846	1.7846	3.7035	4.6774	6.0928	6.7556	7.2899
H11	1.0962	2.1622	2.8799	3.0992	2.9508	4.1908	4.2760	5.2078	5.2427	1.7846		1.7663	2.4044	4.6084	4.7719	6.2060	6.2585
H12	1.0962	2.1622	2.8799	3.0992	2.9508	4.1908	4.2760	5.2078	5.2427	1.7846	1.7663		2.4044	4.6084	4.7719	6.2060	6.2585
H13	2.6204	2.7756	2.1611	3.9827	1.0864	3.4031	2.1445	3.8728	3.3912	3.7035	2.4044	2.4044		4.2860	2.4657	4.9594	4.2862
H14	4.1386	2.6343	2.1363	2.4193	3.3865	1.0858	3.8699	2.1635	3.4037	4.6774	4.6084	4.6084	4.2860		4.9564	2.4993	4.3055
H15	5.0023	4.6883	3.4032	5.7402	2.1502	3.8710	1.0866	3.3998	2.1535	6.0928	4.7719	4.7719	2.4657	4.9564		4.2974	2.4798
H16	5.9644	4.6284	3.4034	4.8126	3.8731	2.1483	3.3990	1.0866	2.1549	6.7556	6.2060	6.2060	4.9594	2.4993	4.2974		2.4826
H17	6.2784	5.3739	3.8800	6.0546	3.3953	3.3937	2.1518	2.1549	1.0869	7.2899	6.2585	6.2585	4.2862	4.3055	2.4798	2.4826

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.744	C1	C2	O4	120.689
C2	C1	H10	108.711	C2	C1	H11	111.015
C2	C1	H12	111.015	C2	C3	C5	122.817
C2	C3	C6	117.927	C3	C2	O4	120.567
C3	C5	C7	120.300	C3	C5	H13	120.328
C3	C6	C8	120.463	C3	C6	H14	118.001
C5	C3	C6	119.256	C5	C7	C9	119.998
C5	C7	H15	119.891	C6	C8	C9	119.935
C6	C8	H16	120.018	C7	C5	H13	119.371
C7	C9	C8	120.047	C7	C9	H17	119.929
C8	C6	H14	121.536	C8	C9	H17	120.023
C9	C7	H15	120.111	C9	C8	H16	120.046
H10	C1	H11	109.363	H10	C1	H12	109.363
H11	C1	H12	107.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.629
2	C	0.428
3	C	0.018
4	O	-0.452
5	C	-0.202
6	C	-0.179
7	C	-0.175
8	C	-0.173
9	C	-0.159
10	H	0.213
11	H	0.200
12	H	0.200
13	H	0.174
14	H	0.205
15	H	0.176
16	H	0.179
17	H	0.178

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

	x	y	z	Total
	1.853	-2.354	0.000	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.543	5.399	0.000
y	5.399	-52.515	0.000
z	0.000	0.000	-54.329

Traceless
	x	y	z
x	6.879	5.399	0.000
y	5.399	-2.079	0.000
z	0.000	0.000	-4.800

Polar
3z²-r²	-9.600
x²-y²	5.972
xy	5.399
xz	0.000
yz	0.000

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

	x	y	z
x	13.571	0.601	0.000
y	0.601	16.632	0.000
z	0.000	0.000	5.299

<r²> (average value of r²) Å²

<r²>	343.909
(<r²>)^1/2	18.545

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)