CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-384.500402
Energy at 298.15K
HF Energy	-384.500402
Nuclear repulsion energy	401.574486

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.12338	0.04066	0.03075

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.661	2.198	0.000
C2	0.240	1.688	0.000
C3	0.000	0.213	0.000
O4	-0.698	2.468	0.000
C5	1.044	-0.720	0.000
C6	-1.325	-0.242	0.000
C7	0.767	-2.085	0.000
C8	-1.601	-1.604	0.000
C9	-0.554	-2.528	0.000
H10	1.642	3.288	0.000
H11	2.204	1.843	0.883
H12	2.204	1.843	-0.883
H13	2.077	-0.387	0.000
H14	-2.119	0.497	0.000
H15	1.582	-2.803	0.000
H16	-2.630	-1.948	0.000
H17	-0.769	-3.593	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5095	2.5885	2.3740	2.9827	3.8559	4.3753	5.0089	5.2191	1.0901	1.0954	1.0954	2.6185	4.1453	5.0013	5.9673	6.2798
C2	1.5095		1.4949	1.2195	2.5388	2.4849	3.8098	3.7713	4.2900	2.1270	2.1588	2.1588	2.7717	2.6431	4.6870	4.6330	5.3762
C3	2.5885	1.4949		2.3604	1.3997	1.4004	2.4222	2.4208	2.7958	3.4861	2.8804	2.8804	2.1621	2.1384	3.4051	3.4043	3.8821
O4	2.3740	1.2195	2.3604		3.6324	2.7814	4.7824	4.1700	4.9973	2.4792	3.0966	3.0966	3.9812	2.4298	5.7422	4.8204	6.0605
C5	2.9827	2.5388	1.3997	3.6324		2.4159	1.3926	2.7879	2.4126	4.0525	2.9492	2.9492	1.0858	3.3892	2.1509	3.8740	3.3967
C6	3.8559	2.4849	1.4004	2.7814	2.4159		2.7874	1.3889	2.4116	4.6110	4.1928	4.1928	3.4048	1.0857	3.8734	2.1486	3.3959
C7	4.3753	3.8098	2.4222	4.7824	1.3926	2.7874		2.4159	1.3934	5.4437	4.2752	4.2752	2.1446	3.8727	1.0860	3.4001	2.1523
C8	5.0089	3.7713	2.4208	4.1700	2.7879	1.3889	2.4159		1.3959	5.8685	5.2092	5.2092	3.8737	2.1638	3.4010	1.0861	2.1557
C9	5.2191	4.2900	2.7958	4.9973	2.4126	2.4116	1.3934	1.3959		6.2165	5.2435	5.2435	3.3921	3.4057	2.1540	2.1554	1.0863
H10	1.0901	2.1270	3.4861	2.4792	4.0525	4.6110	5.4437	5.8685	6.2165		1.7838	1.7838	3.7009	4.6835	6.0909	6.7581	7.2907
H11	1.0954	2.1588	2.8804	3.0966	2.9492	4.1928	4.2752	5.2092	5.2435	1.7838		1.7656	2.4024	4.6134	4.7699	6.2072	6.2586
H12	1.0954	2.1588	2.8804	3.0966	2.9492	4.1928	4.2752	5.2092	5.2435	1.7838	1.7656		2.4024	4.6134	4.7699	6.2072	6.2586
H13	2.6185	2.7717	2.1621	3.9812	1.0858	3.4048	2.1446	3.8737	3.3921	3.7009	2.4024	2.4024		4.2888	2.4656	4.9598	4.2868
H14	4.1453	2.6431	2.1384	2.4298	3.3892	1.0857	3.8727	2.1638	3.4057	4.6835	4.6134	4.6134	4.2888		4.9587	2.4984	4.3067
H15	5.0013	4.6870	3.4051	5.7422	2.1509	3.8734	1.0860	3.4010	2.1540	6.0909	4.7699	4.7699	2.4656	4.9587		4.2982	2.4805
H16	5.9673	4.6330	3.4043	4.8204	3.8740	2.1486	3.4001	1.0861	2.1554	6.7581	6.2072	6.2072	4.9598	2.4984	4.2982		2.4833
H17	6.2798	5.3762	3.8821	6.0605	3.3967	3.3959	2.1523	2.1557	1.0863	7.2907	6.2586	6.2586	4.2868	4.3067	2.4805	2.4833

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.982	C1	C2	O4	120.530
C2	C1	H10	108.736	C2	C1	H11	110.933
C2	C1	H12	110.933	C2	C3	C5	122.547
C2	C3	C6	118.197	C3	C2	O4	120.488
C3	C5	C7	120.325	C3	C5	H13	120.357
C3	C6	C8	120.421	C3	C6	H14	118.116
C5	C3	C6	119.256	C5	C7	C9	119.986
C5	C7	H15	119.896	C6	C8	C9	119.989
C6	C8	H16	119.980	C7	C5	H13	119.318
C7	C9	C8	120.024	C7	C9	H17	119.939
C8	C6	H14	121.464	C8	C9	H17	120.037
C9	C7	H15	120.118	C9	C8	H16	120.031
H10	C1	H11	109.408	H10	C1	H12	109.408
H11	C1	H12	107.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	C	-0.024
3	C	0.825
4	O	-0.402
5	C	-0.920
6	C	0.413
7	C	-0.394
8	C	-0.235
9	C	-0.153
10	H	0.205
11	H	0.188
12	H	0.188
13	H	0.156
14	H	0.188
15	H	0.160
16	H	0.162
17	H	0.161

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

	x	y	z	Total
	1.989	-2.569	0.000	3.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.355	5.935	0.000
y	5.935	-54.514	0.000
z	0.000	0.000	-55.812

Traceless
	x	y	z
x	7.808	5.935	0.000
y	5.935	-2.931	0.000
z	0.000	0.000	-4.877

Polar
3z²-r²	-9.754
x²-y²	7.160
xy	5.935
xz	0.000
yz	0.000

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

	x	y	z
x	15.090	0.590	0.000
y	0.590	18.333	0.000
z	0.000	0.000	8.078

<r²> (average value of r²) Å²

<r²>	345.155
(<r²>)^1/2	18.578

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)