CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-385.035142
Energy at 298.15K	-385.043492
HF Energy	-385.035142
Nuclear repulsion energy	402.013185

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3096	5.96
2	A'	3196	3090	10.58
3	A'	3187	3080	18.14
4	A'	3177	3071	8.38
5	A'	3166	3060	0.11
6	A'	3144	3039	11.48
7	A'	3036	2934	2.80
8	A'	1753	1694	178.76
9	A'	1641	1587	21.01
10	A'	1623	1569	8.63
11	A'	1528	1477	0.22
12	A'	1485	1436	17.24
13	A'	1471	1421	10.80
14	A'	1388	1342	48.29
15	A'	1357	1312	1.78
16	A'	1338	1293	5.96
17	A'	1276	1234	176.77
18	A'	1204	1164	15.68
19	A'	1186	1147	0.59
20	A'	1109	1072	5.69
21	A'	1096	1059	1.52
22	A'	1049	1014	5.40
23	A'	1023	988	0.76
24	A'	957	925	35.92
25	A'	743	718	0.60
26	A'	634	613	0.98
27	A'	597	577	25.40
28	A'	466	451	0.71
29	A'	366	353	0.80
30	A'	218	210	4.92
31	A"	3090	2987	7.81
32	A"	1481	1432	9.45
33	A"	1050	1015	0.48
34	A"	1023	989	0.31
35	A"	1005	971	0.15
36	A"	957	925	2.35
37	A"	870	841	0.16
38	A"	783	757	31.92
39	A"	712	688	36.42
40	A"	605	585	11.01
41	A"	433	418	0.25
42	A"	417	403	0.00
43	A"	155	150	0.00
44	A"	151	146	0.09
45	A"	57	55	3.48

Unscaled Zero Point Vibrational Energy (zpe) 30202.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 29194.1 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 B3LYP/cc-pVTZ

A	B	C
0.12391	0.04062	0.03077

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.683	2.186	0.000
C2	0.253	1.688	0.000
C3	0.000	0.211	0.000
O4	-0.672	2.475	0.000
C5	1.032	-0.731	0.000
C6	-1.325	-0.235	0.000
C7	0.745	-2.090	0.000
C8	-1.612	-1.591	0.000
C9	-0.576	-2.522	0.000
H10	1.674	3.272	0.000
H11	2.222	1.828	0.879
H12	2.222	1.828	-0.879
H13	2.064	-0.410	0.000
H14	-2.114	0.504	0.000
H15	1.551	-2.811	0.000
H16	-2.640	-1.925	0.000
H17	-0.799	-3.580	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5150	2.5954	2.3733	2.9891	3.8622	4.3785	5.0122	5.2222	1.0862	1.0915	1.0915	2.6240	4.1532	4.9995	5.9667	6.2785
C2	1.5150		1.4982	1.2145	2.5409	2.4876	3.8099	3.7713	4.2903	2.1284	2.1610	2.1610	2.7712	2.6461	4.6826	4.6287	5.3722
C3	2.5954	1.4982		2.3612	1.3970	1.3984	2.4189	2.4172	2.7928	3.4891	2.8852	2.8852	2.1552	2.1339	3.3972	3.3964	3.8748
O4	2.3733	1.2145	2.3612		3.6302	2.7873	4.7797	4.1721	4.9971	2.4780	3.0932	3.0932	3.9757	2.4415	5.7345	4.8199	6.0563
C5	2.9891	2.5409	1.3970	3.6302		2.4086	1.3895	2.7796	2.4067	4.0544	2.9558	2.9558	1.0808	3.3791	2.1444	3.8614	3.3872
C6	3.8622	2.4876	1.3984	2.7873	2.4086		2.7797	1.3852	2.4061	4.6149	4.1967	4.1967	3.3936	1.0807	3.8614	2.1415	3.3863
C7	4.3785	3.8099	2.4189	4.7797	1.3895	2.7797		2.4088	1.3895	5.4427	4.2787	4.2787	2.1362	3.8602	1.0817	3.3891	2.1458
C8	5.0122	3.7713	2.4172	4.1721	2.7796	1.3852	2.4088		1.3926	5.8687	5.2110	5.2110	3.8603	2.1538	3.3902	1.0818	2.1493
C9	5.2222	4.2903	2.7928	4.9971	2.4067	2.4061	1.3895	1.3926		6.2156	5.2460	5.2460	3.3806	3.3939	2.1469	2.1486	1.0820
H10	1.0862	2.1284	3.4891	2.4780	4.0544	4.6149	5.4427	5.8687	6.2156		1.7778	1.7778	3.7030	4.6914	6.0850	6.7549	7.2855
H11	1.0915	2.1610	2.8852	3.0932	2.9558	4.1967	4.2787	5.2110	5.2460	1.7778		1.7583	2.4095	4.6178	4.7692	6.2050	6.2570
H12	1.0915	2.1610	2.8852	3.0932	2.9558	4.1967	4.2787	5.2110	5.2460	1.7778	1.7583		2.4095	4.6178	4.7692	6.2050	6.2570
H13	2.6240	2.7712	2.1552	3.9757	1.0808	3.3936	2.1362	3.8603	3.3806	3.7030	2.4095	2.4095		4.2763	2.4555	4.9422	4.2719
H14	4.1532	2.6461	2.1339	2.4415	3.3791	1.0807	3.8602	2.1538	3.3939	4.6914	4.6178	4.6178	4.2763		4.9419	2.4857	4.2906
H15	4.9995	4.6826	3.3972	5.7345	2.1444	3.8614	1.0817	3.3902	2.1469	6.0850	4.7692	4.7692	2.4555	4.9419		4.2841	2.4731
H16	5.9667	4.6287	3.3964	4.8199	3.8614	2.1415	3.3891	1.0818	2.1486	6.7549	6.2050	6.2050	4.9422	2.4857	4.2841		2.4756
H17	6.2785	5.3722	3.8748	6.0563	3.3872	3.3863	2.1458	2.1493	1.0820	7.2855	6.2570	6.2570	4.2719	4.2906	2.4731	2.4756

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.934	C1	C2	O4	120.405
C2	C1	H10	108.702	C2	C1	H11	110.964
C2	C1	H12	110.964	C2	C3	C5	122.675
C2	C3	C6	118.326	C3	C2	O4	120.661
C3	C5	C7	120.474	C3	C5	H13	120.337
C3	C6	C8	120.538	C3	C6	H14	118.241
C5	C3	C6	118.999	C5	C7	C9	120.005
C5	C7	H15	119.881	C6	C8	C9	120.035
C6	C8	H16	119.960	C7	C5	H13	119.189
C7	C9	C8	119.950	C7	C9	H17	119.989
C8	C6	H14	121.222	C8	C9	H17	120.060
C9	C7	H15	120.114	C9	C8	H16	120.005
H10	C1	H11	109.443	H10	C1	H12	109.443
H11	C1	H12	107.302

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.311
2	C	0.240
3	C	-0.003
4	O	-0.285
5	C	-0.112
6	C	-0.102
7	C	-0.111
8	C	-0.104
9	C	-0.098
10	H	0.116
11	H	0.103
12	H	0.103
13	H	0.105
14	H	0.128
15	H	0.108
16	H	0.112
17	H	0.113

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

	x	y	z	Total
	1.832	-2.456	0.000	3.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.868	5.439	0.000
y	5.439	-54.655	0.000
z	0.000	0.000	-55.226

Traceless
	x	y	z
x	7.073	5.439	0.000
y	5.439	-3.108	0.000
z	0.000	0.000	-3.964

Polar
3z²-r²	-7.929
x²-y²	6.787
xy	5.439
xz	0.000
yz	0.000

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

	x	y	z
x	15.000	0.912	0.000
y	0.912	18.241	0.000
z	0.000	0.000	7.329

<r²> (average value of r²) Å²

<r²>	344.992
(<r²>)^1/2	18.574

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)