CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-384.421132
Energy at 298.15K	-384.429205
HF Energy	-384.421132
Nuclear repulsion energy	398.842957

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3103	11.79
2	A'	3141	3098	13.15
3	A'	3134	3091	16.61
4	A'	3125	3082	5.29
5	A'	3116	3073	0.13
6	A'	3114	3071	9.60
7	A'	2986	2945	2.24
8	A'	1718	1695	137.31
9	A'	1609	1587	20.65
10	A'	1591	1569	7.95
11	A'	1482	1462	1.80
12	A'	1444	1424	18.05
13	A'	1430	1410	8.23
14	A'	1371	1353	1.95
15	A'	1337	1319	67.23
16	A'	1297	1279	1.75
17	A'	1252	1235	173.93
18	A'	1169	1153	16.11
19	A'	1153	1138	1.21
20	A'	1081	1066	7.62
21	A'	1063	1048	1.10
22	A'	1025	1011	5.50
23	A'	987	973	0.93
24	A'	930	917	27.16
25	A'	723	713	0.56
26	A'	609	601	0.94
27	A'	576	568	21.78
28	A'	452	446	0.63
29	A'	356	351	0.87
30	A'	210	207	4.66
31	A"	3057	3015	6.35
32	A"	1440	1420	9.99
33	A"	1006	992	1.25
34	A"	970	957	0.43
35	A"	948	935	0.34
36	A"	908	896	2.03
37	A"	835	824	0.17
38	A"	750	740	29.16
39	A"	684	674	26.02
40	A"	580	572	6.76
41	A"	413	407	0.09
42	A"	398	392	0.01
43	A"	163	161	0.48
44	A"	147	145	0.01
45	A"	65	64	2.95

Unscaled Zero Point Vibrational Energy (zpe) 29494.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 29090.6 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 PBEPBE/6-31G**

A	B	C
0.12153	0.04015	0.03035

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.613	2.256	0.000
C2	0.195	1.704	0.000
C3	0.000	0.214	0.000
O4	-0.775	2.464	0.000
C5	1.072	-0.701	0.000
C6	-1.322	-0.277	0.000
C7	0.826	-2.080	0.000
C8	-1.568	-1.652	0.000
C9	-0.493	-2.557	0.000
H10	1.565	3.352	0.000
H11	2.172	1.913	0.887
H12	2.172	1.913	-0.887
H13	2.105	-0.340	0.000
H14	-2.135	0.454	0.000
H15	1.663	-2.784	0.000
H16	-2.597	-2.025	0.000
H17	-0.684	-3.635	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5217	2.6021	2.3971	3.0057	3.8770	4.4065	5.0391	5.2535	1.0977	1.1034	1.1034	2.6417	4.1585	5.0396	6.0038	6.3224
C2	1.5217		1.5027	1.2322	2.5600	2.4953	3.8359	3.7911	4.3162	2.1434	2.1773	2.1773	2.7974	2.6439	4.7216	4.6580	5.4104
C3	2.6021	1.5027		2.3796	1.4097	1.4103	2.4378	2.4375	2.8145	3.5069	2.8971	2.8971	2.1766	2.1484	3.4281	3.4286	3.9089
O4	2.3971	1.2322	2.3796		3.6646	2.7954	4.8173	4.1919	5.0288	2.5029	3.1267	3.1267	4.0193	2.4266	5.7863	4.8442	6.0991
C5	3.0057	2.5600	1.4097	3.6646		2.4315	1.4007	2.8066	2.4282	4.0832	2.9717	2.9717	1.0939	3.4090	2.1648	3.9008	3.4192
C6	3.8770	2.4953	1.4103	2.7954	2.4315		2.8035	1.3967	2.4255	4.6378	4.2184	4.2184	3.4275	1.0938	3.8976	2.1629	3.4172
C7	4.4065	3.8359	2.4378	4.8173	1.4007	2.8035		2.4314	1.4025	5.4823	4.3064	4.3064	2.1598	3.8968	1.0941	3.4229	2.1670
C8	5.0391	3.7911	2.4375	4.1919	2.8066	1.3967	2.4314		1.4048	5.9044	5.2430	5.2430	3.9005	2.1815	3.4235	1.0942	2.1704
C9	5.2535	4.3162	2.8145	5.0288	2.4282	2.4255	1.4025	1.4048		6.2575	5.2797	5.2797	3.4157	3.4296	2.1684	2.1699	1.0943
H10	1.0977	2.1434	3.5069	2.5029	4.0832	4.6378	5.4823	5.9044	6.2575		1.7965	1.7965	3.7315	4.6998	6.1368	6.7995	7.3400
H11	1.1034	2.1773	2.8971	3.1267	2.9717	4.2184	4.3064	5.2430	5.2797	1.7965		1.7750	2.4225	4.6332	4.8070	6.2480	6.3026
H12	1.1034	2.1773	2.8971	3.1267	2.9717	4.2184	4.3064	5.2430	5.2797	1.7965	1.7750		2.4225	4.6332	4.8070	6.2480	6.3026
H13	2.6417	2.7974	2.1766	4.0193	1.0939	3.4275	2.1598	3.9005	3.4157	3.7315	2.4225	2.4225		4.3136	2.4834	4.9947	4.3167
H14	4.1585	2.6439	2.1484	2.4266	3.4090	1.0938	3.8968	2.1815	3.4296	4.6998	4.6332	4.6332	4.3136		4.9909	2.5215	4.3386
H15	5.0396	4.7216	3.4281	5.7863	2.1648	3.8976	1.0941	3.4235	2.1684	6.1368	4.8070	4.8070	2.4834	4.9909		4.3272	2.4967
H16	6.0038	4.6580	3.4286	4.8442	3.9008	2.1629	3.4229	1.0942	2.1699	6.7995	6.2480	6.2480	4.9947	2.5215	4.3272		2.5003
H17	6.3224	5.4104	3.9089	6.0991	3.4192	3.4172	2.1670	2.1704	1.0943	7.3400	6.3026	6.3026	4.3167	4.3386	2.4967	2.5003

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.715	C1	C2	O4	120.661
C2	C1	H10	108.742	C2	C1	H11	111.076
C2	C1	H12	111.076	C2	C3	C5	123.014
C2	C3	C6	117.848	C3	C2	O4	120.624
C3	C5	C7	120.314	C3	C5	H13	120.253
C3	C6	C8	120.541	C3	C6	H14	117.622
C5	C3	C6	119.138	C5	C7	C9	120.047
C5	C7	H15	119.882	C6	C8	C9	119.942
C6	C8	H16	120.040	C7	C5	H13	119.432
C7	C9	C8	120.018	C7	C9	H17	119.929
C8	C6	H14	121.836	C8	C9	H17	120.054
C9	C7	H15	120.071	C9	C8	H16	120.019
H10	C1	H11	109.412	H10	C1	H12	109.412
H11	C1	H12	107.094

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.449
2	C	0.361
3	C	0.052
4	O	-0.422
5	C	-0.127
6	C	-0.106
7	C	-0.104
8	C	-0.101
9	C	-0.088
10	H	0.152
11	H	0.147
12	H	0.147
13	H	0.097
14	H	0.126
15	H	0.104
16	H	0.106
17	H	0.105

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

	x	y	z	Total
	1.806	-2.253	0.000	2.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.077	5.297	0.000
y	5.297	-52.479	0.000
z	0.000	0.000	-54.133

Traceless
	x	y	z
x	6.229	5.297	0.000
y	5.297	-1.874	0.000
z	0.000	0.000	-4.355

Polar
3z²-r²	-8.709
x²-y²	5.402
xy	5.297
xz	0.000
yz	0.000

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

	x	y	z
x	14.192	0.766	0.000
y	0.766	17.759	0.000
z	0.000	0.000	5.451

<r²> (average value of r²) Å²

<r²>	348.458
(<r²>)^1/2	18.667

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

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

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)