CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-384.842819
Energy at 298.15K	-384.850912
HF Energy	-384.842819
Nuclear repulsion energy	398.124735

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3106	8.41
2	A'	3112	3100	15.95
3	A'	3103	3091	25.58
4	A'	3093	3080	11.65
5	A'	3083	3071	0.08
6	A'	3065	3053	14.87
7	A'	2958	2946	3.87
8	A'	1671	1664	148.90
9	A'	1575	1569	21.92
10	A'	1557	1551	9.55
11	A'	1472	1466	0.44
12	A'	1435	1429	12.97
13	A'	1434	1428	15.74
14	A'	1342	1336	39.66
15	A'	1318	1313	1.91
16	A'	1303	1298	4.11
17	A'	1223	1218	183.08
18	A'	1171	1166	19.93
19	A'	1157	1152	1.52
20	A'	1075	1071	6.72
21	A'	1057	1052	1.05
22	A'	1015	1011	4.90
23	A'	988	984	1.01
24	A'	920	916	45.78
25	A'	716	713	0.35
26	A'	617	614	0.99
27	A'	577	575	22.14
28	A'	451	449	0.52
29	A'	354	353	0.72
30	A'	211	211	4.56
31	A"	3010	2999	12.04
32	A"	1445	1439	9.78
33	A"	1015	1011	0.52
34	A"	977	974	0.33
35	A"	956	952	0.24
36	A"	912	908	1.94
37	A"	833	830	0.22
38	A"	754	751	28.54
39	A"	687	684	39.22
40	A"	585	583	9.52
41	A"	416	414	0.36
42	A"	401	399	0.00
43	A"	149	148	0.22
44	A"	147	146	0.01
45	A"	60	60	2.88

Unscaled Zero Point Vibrational Energy (zpe) 29256.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 29142.7 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 BLYP/6-311G**

A	B	C
0.12150	0.03983	0.03017

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	2.251	0.000
C2	0.214	1.709	0.000
C3	0.000	0.212	0.000
O4	-0.742	2.480	0.000
C5	1.062	-0.718	0.000
C6	-1.328	-0.268	0.000
C7	0.800	-2.095	0.000
C8	-1.589	-1.641	0.000
C9	-0.524	-2.559	0.000
H10	1.604	3.346	0.000
H11	2.201	1.907	0.887
H12	2.201	1.907	-0.887
H13	2.096	-0.374	0.000
H14	-2.136	0.464	0.000
H15	1.627	-2.805	0.000
H16	-2.619	-2.000	0.000
H17	-0.727	-3.631	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5320	2.6210	2.3999	3.0262	3.8986	4.4283	5.0618	5.2777	1.0951	1.1007	1.1007	2.6635	4.1838	5.0568	6.0228	6.3432
C2	1.5320		1.5114	1.2284	2.5700	2.5073	3.8484	3.8042	4.3311	2.1472	2.1846	2.1846	2.8067	2.6594	4.7300	4.6672	5.4219
C3	2.6210	1.5114		2.3854	1.4116	1.4124	2.4422	2.4413	2.8206	3.5198	2.9161	2.9161	2.1765	2.1504	3.4288	3.4285	3.9116
O4	2.3999	1.2284	2.3854		3.6709	2.8093	4.8274	4.2066	5.0432	2.5006	3.1265	3.1265	4.0245	2.4506	5.7918	4.8570	6.1106
C5	3.0262	2.5700	1.4116	3.6709		2.4320	1.4021	2.8069	2.4303	4.0993	2.9959	2.9959	1.0898	3.4087	2.1630	3.8978	3.4184
C6	3.8986	2.5073	1.4124	2.8093	2.4320		2.8047	1.3976	2.4280	4.6535	4.2396	4.2396	3.4258	1.0896	3.8956	2.1602	3.4166
C7	4.4283	3.8484	2.4422	4.8274	1.4021	2.8047		2.4314	1.4029	5.4998	4.3324	4.3324	2.1546	3.8941	1.0908	3.4200	2.1652
C8	5.0618	3.8042	2.4413	4.2066	2.8069	1.3976	2.4314		1.4057	5.9212	5.2670	5.2670	3.8966	2.1746	3.4207	1.0909	2.1689
C9	5.2777	4.3311	2.8206	5.0432	2.4303	2.4280	1.4029	1.4057		6.2764	5.3069	5.3069	3.4118	3.4254	2.1660	2.1679	1.0910
H10	1.0951	2.1472	3.5198	2.5006	4.0993	4.6535	5.4998	5.9212	6.2764		1.7920	1.7920	3.7520	4.7211	6.1510	6.8125	7.3556
H11	1.1007	2.1846	2.9161	3.1265	2.9959	4.2396	4.3324	5.2670	5.3069	1.7920		1.7733	2.4499	4.6559	4.8296	6.2680	6.3270
H12	1.1007	2.1846	2.9161	3.1265	2.9959	4.2396	4.3324	5.2670	5.3069	1.7920	1.7733		2.4499	4.6559	4.8296	6.2680	6.3270
H13	2.6635	2.8067	2.1765	4.0245	1.0898	3.4258	2.1546	3.8966	3.4118	3.7520	2.4499	2.4499		4.3138	2.4761	4.9875	4.3098
H14	4.1838	2.6594	2.1504	2.4506	3.4087	1.0896	3.8941	2.1746	3.4254	4.7211	4.6559	4.6559	4.3138		4.9849	2.5109	4.3306
H15	5.0568	4.7300	3.4288	5.7918	2.1630	3.8956	1.0908	3.4207	2.1660	6.1510	4.8296	4.8296	2.4761	4.9849		4.3222	2.4946
H16	6.0228	4.6672	3.4285	4.8570	3.8978	2.1602	3.4200	1.0909	2.1679	6.8125	6.2680	6.2680	4.9875	2.5109	4.3222		2.4984
H17	6.3432	5.4219	3.9116	6.1106	3.4184	3.4166	2.1652	2.1689	1.0910	7.3556	6.3270	6.3270	4.3098	4.3306	2.4946	2.4984

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.907	C1	C2	O4	120.379
C2	C1	H10	108.493	C2	C1	H11	111.101
C2	C1	H12	111.101	C2	C3	C5	123.063
C2	C3	C6	118.040	C3	C2	O4	120.714
C3	C5	C7	120.444	C3	C5	H13	120.399
C3	C6	C8	120.634	C3	C6	H14	117.934
C5	C3	C6	118.897	C5	C7	C9	120.084
C5	C7	H15	119.855	C6	C8	C9	120.021
C6	C8	H16	119.970	C7	C5	H13	119.157
C7	C9	C8	119.919	C7	C9	H17	119.983
C8	C6	H14	121.433	C8	C9	H17	120.098
C9	C7	H15	120.061	C9	C8	H16	120.008
H10	C1	H11	109.397	H10	C1	H12	109.397
H11	C1	H12	107.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	0.187
3	C	-0.140
4	O	-0.265
5	C	-0.049
6	C	-0.023
7	C	-0.087
8	C	-0.085
9	C	-0.066
10	H	0.126
11	H	0.124
12	H	0.124
13	H	0.089
14	H	0.101
15	H	0.089
16	H	0.093
17	H	0.092

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

	x	y	z	Total
	1.767	-2.365	0.000	2.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.466	5.235	0.000
y	5.235	-54.340	0.000
z	0.000	0.000	-55.466

Traceless
	x	y	z
x	6.438	5.235	0.000
y	5.235	-2.374	0.000
z	0.000	0.000	-4.064

Polar
3z²-r²	-8.127
x²-y²	5.874
xy	5.235
xz	0.000
yz	0.000

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

	x	y	z
x	15.006	0.956	0.000
y	0.956	18.579	0.000
z	0.000	0.000	6.498

<r²> (average value of r²) Å²

<r²>	351.283
(<r²>)^1/2	18.743

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)