CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-384.648445
Energy at 298.15K	-384.656665
HF Energy	-384.648445
Nuclear repulsion energy	396.278654

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3127	10.42
2	A'	3143	3119	21.56
3	A'	3132	3108	32.93
4	A'	3120	3096	13.42
5	A'	3109	3085	0.02
6	A'	3093	3070	15.64
7	A'	2969	2947	4.30
8	A'	1610	1598	48.93
9	A'	1589	1577	42.67
10	A'	1567	1555	38.18
11	A'	1501	1490	0.62
12	A'	1473	1462	19.07
13	A'	1459	1448	18.23
14	A'	1390	1379	27.75
15	A'	1349	1339	5.06
16	A'	1336	1326	3.90
17	A'	1261	1251	187.08
18	A'	1204	1195	18.26
19	A'	1192	1183	2.67
20	A'	1094	1086	5.56
21	A'	1081	1073	0.75
22	A'	1030	1022	3.72
23	A'	1002	995	1.25
24	A'	948	941	36.29
25	A'	730	725	0.01
26	A'	632	627	0.81
27	A'	579	575	20.67
28	A'	462	458	1.06
29	A'	361	358	0.97
30	A'	214	212	4.93
31	A"	3029	3006	14.01
32	A"	1488	1476	11.25
33	A"	1044	1036	1.25
34	A"	999	991	0.57
35	A"	972	965	0.42
36	A"	933	925	2.67
37	A"	854	848	0.19
38	A"	774	768	30.81
39	A"	700	694	32.34
40	A"	596	591	7.26
41	A"	424	420	0.08
42	A"	410	407	0.01
43	A"	158	157	0.38
44	A"	152	151	0.10
45	A"	68	67	3.51

Unscaled Zero Point Vibrational Energy (zpe) 29690.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 29464.8 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/6-31G

A	B	C
0.11994	0.03964	0.02996

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	2.259	0.000
C2	0.213	1.703	0.000
C3	0.000	0.216	0.000
O4	-0.771	2.494	0.000
C5	1.074	-0.711	0.000
C6	-1.333	-0.274	0.000
C7	0.819	-2.096	0.000
C8	-1.585	-1.656	0.000
C9	-0.509	-2.571	0.000
H10	1.587	3.356	0.000
H11	2.199	1.923	0.890
H12	2.199	1.923	-0.890
H13	2.107	-0.357	0.000
H14	-2.146	0.454	0.000
H15	1.653	-2.802	0.000
H16	-2.615	-2.022	0.000
H17	-0.705	-3.647	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5295	2.6181	2.4205	3.0232	3.9039	4.4314	5.0708	5.2858	1.0983	1.1047	1.1047	2.6580	4.1927	5.0615	6.0345	6.3533
C2	1.5295		1.5017	1.2628	2.5628	2.5095	3.8468	3.8096	4.3345	2.1495	2.1877	2.1877	2.7984	2.6696	4.7298	4.6770	5.4276
C3	2.6181	1.5017		2.4047	1.4188	1.4201	2.4530	2.4531	2.8335	3.5179	2.9226	2.9226	2.1835	2.1595	3.4416	3.4424	3.9267
O4	2.4205	1.2628	2.4047		3.6982	2.8245	4.8576	4.2286	5.0717	2.5106	3.1532	3.1532	4.0514	2.4604	5.8248	4.8780	6.1409
C5	3.0232	2.5628	1.4188	3.6982		2.4459	1.4082	2.8220	2.4426	4.0995	2.9996	2.9996	1.0920	3.4244	2.1700	3.9150	3.4323
C6	3.9039	2.5095	1.4201	2.8245	2.4459		2.8191	1.4043	2.4399	4.6585	4.2538	4.2538	3.4406	1.0917	3.9122	2.1680	3.4304
C7	4.4314	3.8468	2.4530	4.8576	1.4082	2.8191		2.4442	1.4106	5.5060	4.3417	4.3417	2.1639	3.9106	1.0931	3.4347	2.1738
C8	5.0708	3.8096	2.4531	4.2286	2.8220	1.4043	2.4442		1.4128	5.9312	5.2842	5.2842	3.9139	2.1825	3.4354	1.0930	2.1771
C9	5.2858	4.3345	2.8335	5.0717	2.4426	2.4399	1.4106	1.4128		6.2869	5.3222	5.3222	3.4272	3.4392	2.1746	2.1760	1.0932
H10	1.0983	2.1495	3.5179	2.5106	4.0995	4.6585	5.5060	5.9312	6.2869		1.7949	1.7949	3.7497	4.7286	6.1590	6.8250	7.3681
H11	1.1047	2.1877	2.9226	3.1532	2.9996	4.2538	4.3417	5.2842	5.3222	1.7949		1.7800	2.4496	4.6729	4.8395	6.2877	6.3440
H12	1.1047	2.1877	2.9226	3.1532	2.9996	4.2538	4.3417	5.2842	5.3222	1.7949	1.7800		2.4496	4.6729	4.8395	6.2877	6.3440
H13	2.6580	2.7984	2.1835	4.0514	1.0920	3.4406	2.1639	3.9139	3.4272	3.7497	2.4496	2.4496		4.3299	2.4870	5.0069	4.3273
H14	4.1927	2.6696	2.1595	2.4604	3.4244	1.0917	3.9106	2.1825	3.4392	4.7286	4.6729	4.6729	4.3299		5.0036	2.5198	4.3463
H15	5.0615	4.7298	3.4416	5.8248	2.1700	3.9122	1.0931	3.4354	2.1746	6.1590	4.8395	4.8395	2.4870	5.0036		4.3387	2.5042
H16	6.0345	4.6770	3.4424	4.8780	3.9150	2.1680	3.4347	1.0930	2.1760	6.8250	6.2877	6.2877	5.0069	2.5198	4.3387		2.5076
H17	6.3533	5.4276	3.9267	6.1409	3.4323	3.4304	2.1738	2.1771	1.0932	7.3681	6.3440	6.3440	4.3273	4.3463	2.5042	2.5076

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.476	C1	C2	O4	119.885
C2	C1	H10	108.656	C2	C1	H11	111.282
C2	C1	H12	111.282	C2	C3	C5	122.665
C2	C3	C6	118.358	C3	C2	O4	120.639
C3	C5	C7	120.380	C3	C5	H13	120.277
C3	C6	C8	120.577	C3	C6	H14	117.980
C5	C3	C6	118.976	C5	C7	C9	120.116
C5	C7	H15	119.830	C6	C8	C9	120.022
C6	C8	H16	119.969	C7	C5	H13	119.343
C7	C9	C8	119.929	C7	C9	H17	119.973
C8	C6	H14	121.444	C8	C9	H17	120.099
C9	C7	H15	120.054	C9	C8	H16	120.009
H10	C1	H11	109.118	H10	C1	H12	109.118
H11	C1	H12	107.342

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.438
2	C	0.252
3	C	0.092
4	O	-0.384
5	C	-0.122
6	C	-0.118
7	C	-0.102
8	C	-0.099
9	C	-0.083
10	H	0.155
11	H	0.148
12	H	0.148
13	H	0.103
14	H	0.136
15	H	0.103
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
	1.944	-2.619	0.000	3.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.876	5.898	0.000
y	5.898	-54.362	0.000
z	0.000	0.000	-54.455

Traceless
	x	y	z
x	6.533	5.898	0.000
y	5.898	-3.196	0.000
z	0.000	0.000	-3.336

Polar
3z²-r²	-6.673
x²-y²	6.486
xy	5.898
xz	0.000
yz	0.000

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

	x	y	z
x	14.041	0.653	0.000
y	0.653	17.729	0.000
z	0.000	0.000	4.961

<r²> (average value of r²) Å²

<r²>	353.113
(<r²>)^1/2	18.791

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)