CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-384.744566
Energy at 298.15K	-384.752903
HF Energy	-384.744566
Nuclear repulsion energy	401.543778

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3080	8.62
2	A'	3230	3076	11.96
3	A'	3224	3070	2.99
4	A'	3215	3061	5.59
5	A'	3202	3049	1.56
6	A'	3187	3035	6.97
7	A'	3068	2921	1.53
8	A'	1829	1742	214.72
9	A'	1690	1609	16.19
10	A'	1671	1591	8.03
11	A'	1544	1470	2.66
12	A'	1497	1426	18.17
13	A'	1477	1406	8.80
14	A'	1396	1329	80.98
15	A'	1364	1299	4.08
16	A'	1341	1277	1.74
17	A'	1306	1243	153.89
18	A'	1205	1148	9.30
19	A'	1181	1124	0.77
20	A'	1119	1065	7.86
21	A'	1104	1052	2.09
22	A'	1061	1010	6.49
23	A'	1018	969	0.89
24	A'	969	922	17.54
25	A'	749	714	1.33
26	A'	627	597	1.08
27	A'	599	571	26.97
28	A'	466	443	0.90
29	A'	369	352	0.64
30	A'	226	216	5.55
31	A"	3144	2994	4.60
32	A"	1485	1414	13.11
33	A"	1045	995	0.43
34	A"	1031	981	0.11
35	A"	1010	961	0.01
36	A"	960	914	2.14
37	A"	876	834	0.51
38	A"	777	740	48.65
39	A"	704	671	33.46
40	A"	595	567	14.13
41	A"	427	407	0.22
42	A"	410	390	0.14
43	A"	170	162	0.17
44	A"	155	148	0.00
45	A"	54	51	3.87

Unscaled Zero Point Vibrational Energy (zpe) 30504.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 29046.7 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 M06-2X/6-31+G**

A	B	C
0.12328	0.04065	0.03074

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.739	2.134	0.000
C2	0.290	1.688	0.000
C3	0.000	0.212	0.000
O4	-0.614	2.496	0.000
C5	1.017	-0.747	0.000
C6	-1.338	-0.201	0.000
C7	0.702	-2.106	0.000
C8	-1.653	-1.556	0.000
C9	-0.632	-2.511	0.000
H10	1.763	3.223	0.000
H11	2.261	1.755	0.884
H12	2.261	1.755	-0.884
H13	2.060	-0.442	0.000
H14	-2.115	0.557	0.000
H15	1.497	-2.846	0.000
H16	-2.692	-1.871	0.000
H17	-0.878	-3.569	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5164	2.5919	2.3809	2.9701	3.8623	4.3651	5.0117	5.2152	1.0896	1.0945	1.0945	2.5956	4.1640	4.9852	5.9723	6.2747
C2	1.5164		1.5039	1.2126	2.5413	2.4930	3.8163	3.7807	4.2987	2.1281	2.1617	2.1617	2.7694	2.6571	4.6912	4.6423	5.3849
C3	2.5919	1.5039		2.3652	1.3982	1.3999	2.4222	2.4200	2.7954	3.4894	2.8767	2.8767	2.1615	2.1430	3.4044	3.4034	3.8816
O4	2.3809	1.2126	2.3652		3.6305	2.7923	4.7868	4.1829	5.0071	2.4860	3.0982	3.0982	3.9728	2.4517	5.7437	4.8358	6.0708
C5	2.9701	2.5413	1.3982	3.6305		2.4176	1.3952	2.7898	2.4150	4.0398	2.9307	2.9307	1.0866	3.3932	2.1524	3.8756	3.3993
C6	3.8623	2.4930	1.3999	2.7923	2.4176		2.7913	1.3912	2.4154	4.6194	4.1903	4.1903	3.4064	1.0859	3.8769	2.1499	3.3994
C7	4.3651	3.8163	2.4222	4.7868	1.3952	2.7913		2.4181	1.3943	5.4341	4.2568	4.2568	2.1483	3.8770	1.0857	3.4020	2.1532
C8	5.0117	3.7807	2.4200	4.1829	2.7898	1.3912	2.4181		1.3976	5.8743	5.2020	5.2020	3.8763	2.1633	3.4036	1.0858	2.1570
C9	5.2152	4.2987	2.7954	5.0071	2.4150	2.4154	1.3943	1.3976		6.2144	5.2298	5.2298	3.3957	3.4079	2.1556	2.1567	1.0862
H10	1.0896	2.1281	3.4894	2.4860	4.0398	4.6194	5.4341	5.8743	6.2144		1.7849	1.7849	3.6770	4.7060	6.0745	6.7671	7.2876
H11	1.0945	2.1617	2.8767	3.0982	2.9307	4.1903	4.2568	5.2020	5.2298	1.7849		1.7680	2.3764	4.6225	4.7464	6.2015	6.2434
H12	1.0945	2.1617	2.8767	3.0982	2.9307	4.1903	4.2568	5.2020	5.2298	1.7849	1.7680		2.3764	4.6225	4.7464	6.2015	6.2434
H13	2.5956	2.7694	2.1615	3.9728	1.0866	3.4064	2.1483	3.8763	3.3957	3.6770	2.3764	2.3764		4.2931	2.4687	4.9621	4.2910
H14	4.1640	2.6571	2.1430	2.4517	3.3932	1.0859	3.8770	2.1633	3.4079	4.7060	4.6225	4.6225	4.2931		4.9627	2.4957	4.3079
H15	4.9852	4.6912	3.4044	5.7437	2.1524	3.8769	1.0857	3.4036	2.1556	6.0745	4.7464	4.7464	2.4687	4.9627		4.3009	2.4830
H16	5.9723	4.6423	3.4034	4.8358	3.8756	2.1499	3.4020	1.0858	2.1567	6.7671	6.2015	6.2015	4.9621	2.4957	4.3009		2.4847
H17	6.2747	5.3849	3.8816	6.0708	3.3993	3.3994	2.1532	2.1570	1.0862	7.2876	6.2434	6.2434	4.2910	4.3079	2.4830	2.4847

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.219	C1	C2	O4	121.081
C2	C1	H10	108.381	C2	C1	H11	110.740
C2	C1	H12	110.740	C2	C3	C5	122.205
C2	C3	C6	118.258	C3	C2	O4	120.700
C3	C5	C7	120.249	C3	C5	H13	120.366
C3	C6	C8	120.233	C3	C6	H14	118.560
C5	C3	C6	119.538	C5	C7	C9	119.936
C5	C7	H15	119.849	C6	C8	C9	120.026
C6	C8	H16	119.936	C7	C5	H13	119.385
C7	C9	C8	120.019	C7	C9	H17	119.949
C8	C6	H14	121.207	C8	C9	H17	120.032
C9	C7	H15	120.216	C9	C8	H16	120.038
H10	C1	H11	109.614	H10	C1	H12	109.614
H11	C1	H12	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	C	0.142
3	C	0.528
4	O	-0.414
5	C	-0.686
6	C	0.199
7	C	-0.311
8	C	-0.165
9	C	-0.141
10	H	0.199
11	H	0.181
12	H	0.181
13	H	0.150
14	H	0.191
15	H	0.158
16	H	0.161
17	H	0.159

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

	x	y	z	Total
	1.932	-2.477	0.000	3.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.453	5.742	0.000
y	5.742	-54.839	0.000
z	0.000	0.000	-56.173

Traceless
	x	y	z
x	8.053	5.742	0.000
y	5.742	-3.026	0.000
z	0.000	0.000	-5.027

Polar
3z²-r²	-10.054
x²-y²	7.386
xy	5.742
xz	0.000
yz	0.000

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

	x	y	z
x	14.939	0.482	0.000
y	0.482	17.753	0.000
z	0.000	0.000	7.983

<r²> (average value of r²) Å²

<r²>	345.385
(<r²>)^1/2	18.585

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/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: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)