CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-384.918899
Energy at 298.15K	-384.927274
HF Energy	-384.918899
Nuclear repulsion energy	399.974662

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3117	5.31
2	A'	3205	3108	10.44
3	A'	3195	3099	20.31
4	A'	3184	3089	9.21
5	A'	3173	3078	0.08
6	A'	3156	3061	10.20
7	A'	3037	2946	2.43
8	A'	1771	1718	164.64
9	A'	1651	1601	19.26
10	A'	1631	1582	8.32
11	A'	1518	1472	1.38
12	A'	1476	1431	18.14
13	A'	1439	1396	8.66
14	A'	1369	1328	56.44
15	A'	1366	1325	11.33
16	A'	1328	1288	2.90
17	A'	1280	1242	163.63
18	A'	1191	1155	12.78
19	A'	1172	1136	0.69
20	A'	1102	1069	7.48
21	A'	1090	1057	1.22
22	A'	1046	1015	5.62
23	A'	1015	984	0.95
24	A'	955	927	28.04
25	A'	742	719	0.73
26	A'	628	609	0.96
27	A'	594	577	25.74
28	A'	465	452	0.62
29	A'	366	355	0.97
30	A'	218	211	4.52
31	A"	3105	3012	7.57
32	A"	1450	1406	8.35
33	A"	1043	1012	0.87
34	A"	1021	991	0.45
35	A"	1002	972	0.15
36	A"	953	925	1.95
37	A"	869	843	0.09
38	A"	785	761	20.81
39	A"	713	691	30.22
40	A"	606	588	7.83
41	A"	434	421	0.18
42	A"	417	405	0.00
43	A"	173	168	0.28
44	A"	155	150	0.01
45	A"	68	66	2.87

Unscaled Zero Point Vibrational Energy (zpe) 30183.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 29277.9 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 B3LYP/cc-pVDZ

A	B	C
0.12256	0.04029	0.03050

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.629	2.241	0.000
C2	0.210	1.701	0.000
C3	0.000	0.213	0.000
O4	-0.744	2.461	0.000
C5	1.060	-0.709	0.000
C6	-1.322	-0.266	0.000
C7	0.803	-2.082	0.000
C8	-1.579	-1.636	0.000
C9	-0.515	-2.547	0.000
H10	1.591	3.338	0.000
H11	2.183	1.893	0.887
H12	2.183	1.893	-0.887
H13	2.095	-0.361	0.000
H14	-2.131	0.465	0.000
H15	1.634	-2.791	0.000
H16	-2.609	-1.998	0.000
H17	-0.715	-3.621	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5183	2.6017	2.3836	3.0044	3.8726	4.4017	5.0320	5.2470	1.0970	1.1024	1.1024	2.6439	4.1591	5.0323	5.9947	6.3142
C2	1.5183		1.5031	1.2200	2.5554	2.4937	3.8295	3.7862	4.3102	2.1409	2.1713	2.1713	2.7937	2.6480	4.7124	4.6513	5.4027
C3	2.6017	1.5031		2.3682	1.4048	1.4059	2.4314	2.4309	2.8080	3.5063	2.8938	2.8938	2.1720	2.1461	3.4195	3.4199	3.9006
O4	2.3836	1.2200	2.3682		3.6475	2.7881	4.7994	4.1811	5.0138	2.4939	3.1108	3.1108	4.0032	2.4311	5.7654	4.8336	6.0829
C5	3.0044	2.5554	1.4048	3.6475		2.4226	1.3973	2.7968	2.4213	4.0810	2.9691	2.9691	1.0913	3.4004	2.1598	3.8892	3.4112
C6	3.8726	2.4937	1.4059	2.7881	2.4226		2.7946	1.3932	2.4193	4.6337	4.2108	4.2108	3.4177	1.0909	3.8869	2.1579	3.4096
C7	4.4017	3.8295	2.4314	4.7994	1.3973	2.7946		2.4227	1.3977	5.4768	4.3002	4.3002	2.1518	3.8853	1.0923	3.4128	2.1618
C8	5.0320	3.7862	2.4309	4.1811	2.7968	1.3932	2.4227		1.4005	5.8973	5.2331	5.2331	3.8879	2.1721	3.4136	1.0924	2.1654
C9	5.2470	4.3102	2.8080	5.0138	2.4213	2.4193	1.3977	1.4005		6.2506	5.2709	5.2709	3.4046	3.4183	2.1628	2.1646	1.0926
H10	1.0970	2.1409	3.5063	2.4939	4.0810	4.6337	5.4768	5.8973	6.2506		1.7960	1.7960	3.7332	4.7018	6.1288	6.7904	7.3313
H11	1.1024	2.1713	2.8938	3.1108	2.9691	4.2108	4.3002	5.2331	5.2709	1.7960		1.7747	2.4241	4.6301	4.7986	6.2361	6.2923
H12	1.1024	2.1713	2.8938	3.1108	2.9691	4.2108	4.3002	5.2331	5.2709	1.7960	1.7747		2.4241	4.6301	4.7986	6.2361	6.2923
H13	2.6439	2.7937	2.1720	4.0032	1.0913	3.4177	2.1518	3.8879	3.4046	3.7332	2.4241	2.4241		4.3060	2.4730	4.9804	4.3039
H14	4.1591	2.6480	2.1461	2.4311	3.4004	1.0909	3.8853	2.1721	3.4183	4.7018	4.6301	4.6301	4.3060		4.9775	2.5089	4.3248
H15	5.0323	4.7124	3.4195	5.7654	2.1598	3.8869	1.0923	3.4136	2.1628	6.1288	4.7986	4.7986	2.4730	4.9775		4.3162	2.4913
H16	5.9947	4.6513	3.4199	4.8336	3.8892	2.1579	3.4128	1.0924	2.1646	6.7904	6.2361	6.2361	4.9804	2.5089	4.3162		2.4945
H17	6.3142	5.4027	3.9006	6.0829	3.4112	3.4096	2.1618	2.1654	1.0926	7.3313	6.2923	6.2923	4.3039	4.3248	2.4913	2.4945

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.880	C1	C2	O4	120.635
C2	C1	H10	108.821	C2	C1	H11	110.902
C2	C1	H12	110.902	C2	C3	C5	122.957
C2	C3	C6	117.979	C3	C2	O4	120.484
C3	C5	C7	120.383	C3	C5	H13	120.435
C3	C6	C8	120.556	C3	C6	H14	117.980
C5	C3	C6	119.064	C5	C7	C9	120.061
C5	C7	H15	119.845	C6	C8	C9	119.992
C6	C8	H16	119.996	C7	C5	H13	119.182
C7	C9	C8	119.944	C7	C9	H17	119.975
C8	C6	H14	121.464	C8	C9	H17	120.081
C9	C7	H15	120.093	C9	C8	H16	120.012
H10	C1	H11	109.489	H10	C1	H12	109.489
H11	C1	H12	107.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.018
2	C	0.025
3	C	-0.033
4	O	-0.200
5	C	-0.002
6	C	0.066
7	C	0.043
8	C	0.044
9	C	0.043
10	H	0.033
11	H	0.048
12	H	0.048
13	H	-0.039
14	H	-0.024
15	H	-0.026
16	H	-0.022
17	H	-0.023

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

	x	y	z	Total
	1.799	-2.205	0.000	2.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.950	5.233	0.000
y	5.233	-53.550	0.000
z	0.000	0.000	-54.697

Traceless
	x	y	z
x	6.173	5.233	0.000
y	5.233	-2.227	0.000
z	0.000	0.000	-3.947

Polar
3z²-r²	-7.893
x²-y²	5.600
xy	5.233
xz	0.000
yz	0.000

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

	x	y	z
x	14.398	0.794	0.000
y	0.794	17.524	0.000
z	0.000	0.000	5.815

<r²> (average value of r²) Å²

<r²>	347.557
(<r²>)^1/2	18.643

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/cc-pVDZ

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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)