CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-384.823973
Energy at 298.15K	-384.832416
HF Energy	-384.823973
Nuclear repulsion energy	402.389019

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3215	7.11
2	A'	3210	3210	10.28
3	A'	3202	3202	1.45
4	A'	3192	3192	3.61
5	A'	3184	3184	0.59
6	A'	3173	3173	5.73
7	A'	3054	3054	1.00
8	A'	1839	1839	195.08
9	A'	1683	1683	14.32
10	A'	1665	1665	8.33
11	A'	1541	1541	1.31
12	A'	1495	1495	20.02
13	A'	1477	1477	9.75
14	A'	1392	1392	81.05
15	A'	1351	1351	1.81
16	A'	1338	1338	3.88
17	A'	1301	1301	158.06
18	A'	1207	1207	9.69
19	A'	1181	1181	0.61
20	A'	1119	1119	8.46
21	A'	1106	1106	1.65
22	A'	1061	1061	6.02
23	A'	1020	1020	0.84
24	A'	968	968	20.48
25	A'	750	750	1.20
26	A'	630	630	1.15
27	A'	603	603	27.91
28	A'	466	466	0.72
29	A'	371	371	0.71
30	A'	229	229	5.05
31	A"	3127	3127	3.85
32	A"	1485	1485	12.81
33	A"	1052	1052	0.91
34	A"	1032	1032	0.19
35	A"	1009	1009	0.01
36	A"	960	960	2.50
37	A"	876	876	0.43
38	A"	782	782	40.44
39	A"	712	712	40.90
40	A"	600	600	14.07
41	A"	430	430	0.39
42	A"	410	410	0.11
43	A"	196	196	0.31
44	A"	155	155	0.01
45	A"	60	60	3.34

Unscaled Zero Point Vibrational Energy (zpe) 30452.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30452.5 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/6-311G**

A	B	C
0.12379	0.04080	0.03086

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.730	2.135	0.000
C2	0.282	1.686	0.000
C3	0.000	0.211	0.000
O4	-0.620	2.486	0.000
C5	1.017	-0.743	0.000
C6	-1.333	-0.204	0.000
C7	0.706	-2.100	0.000
C8	-1.644	-1.556	0.000
C9	-0.624	-2.506	0.000
H10	1.750	3.222	0.000
H11	2.251	1.756	0.883
H12	2.251	1.756	-0.883
H13	2.057	-0.436	0.000
H14	-2.109	0.552	0.000
H15	1.501	-2.836	0.000
H16	-2.680	-1.873	0.000
H17	-0.866	-3.563	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	2.5870	2.3756	2.9649	3.8537	4.3563	5.0003	5.2034	1.0874	1.0926	1.0926	2.5909	4.1527	4.9757	5.9589	6.2608
C2	1.5150		1.5023	1.2057	2.5385	2.4869	3.8097	3.7717	4.2894	2.1239	2.1582	2.1582	2.7661	2.6475	4.6834	4.6311	5.3732
C3	2.5870	1.5023		2.3581	1.3948	1.3963	2.4160	2.4135	2.7877	3.4825	2.8692	2.8692	2.1562	2.1368	3.3963	3.3951	3.8717
O4	2.3756	1.2057	2.3581		3.6207	2.7832	4.7736	4.1699	4.9922	2.4814	3.0907	3.0907	3.9625	2.4416	5.7288	4.8215	6.0537
C5	2.9649	2.5385	1.3948	3.6207		2.4115	1.3916	2.7827	2.4085	4.0324	2.9236	2.9236	1.0843	3.3843	2.1475	3.8662	3.3906
C6	3.8537	2.4869	1.3963	2.7832	2.4115		2.7841	1.3872	2.4087	4.6091	4.1793	4.1793	3.3981	1.0834	3.8674	2.1447	3.3907
C7	4.3563	3.8097	2.4160	4.7736	1.3916	2.7841		2.4121	1.3906	5.4230	4.2464	4.2464	2.1435	3.8673	1.0833	3.3938	2.1477
C8	5.0003	3.7717	2.4135	4.1699	2.7827	1.3872	2.4121		1.3940	5.8607	5.1883	5.1883	3.8670	2.1585	3.3952	1.0836	2.1519
C9	5.2034	4.2894	2.7877	4.9922	2.4085	2.4087	1.3906	1.3940		6.2004	5.2162	5.2162	3.3874	3.3995	2.1501	2.1515	1.0839
H10	1.0874	2.1239	3.4825	2.4814	4.0324	4.6091	5.4230	5.8607	6.2004		1.7828	1.7828	3.6703	4.6931	6.0628	6.7516	7.2714
H11	1.0926	2.1582	2.8692	3.0907	2.9236	4.1793	4.2464	5.1883	5.2162	1.7828		1.7652	2.3706	4.6088	4.7357	6.1858	6.2277
H12	1.0926	2.1582	2.8692	3.0907	2.9236	4.1793	4.2464	5.1883	5.2162	1.7828	1.7652		2.3706	4.6088	4.7357	6.1858	6.2277
H13	2.5909	2.7661	2.1562	3.9625	1.0843	3.3981	2.1435	3.8670	3.3874	3.6703	2.3706	2.3706		4.2818	2.4639	4.9505	4.2808
H14	4.1527	2.6475	2.1368	2.4416	3.3843	1.0834	3.8673	2.1585	3.3995	4.6931	4.6088	4.6088	4.2818		4.9506	2.4909	4.2978
H15	4.9757	4.6834	3.3963	5.7288	2.1475	3.8674	1.0833	3.3952	2.1501	6.0628	4.7357	4.7357	2.4639	4.9506		4.2904	2.4763
H16	5.9589	4.6311	3.3951	4.8215	3.8662	2.1447	3.3938	1.0836	2.1515	6.7516	6.1858	6.1858	4.9505	2.4909	4.2904		2.4787
H17	6.2608	5.3732	3.8717	6.0537	3.3906	3.3907	2.1477	2.1519	1.0839	7.2714	6.2277	6.2277	4.2808	4.2978	2.4763	2.4787

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.049	C1	C2	O4	121.242
C2	C1	H10	108.280	C2	C1	H11	110.675
C2	C1	H12	110.675	C2	C3	C5	122.331
C2	C3	C6	118.132	C3	C2	O4	120.709
C3	C5	C7	120.242	C3	C5	H13	120.337
C3	C6	C8	120.242	C3	C6	H14	118.474
C5	C3	C6	119.537	C5	C7	C9	119.921
C5	C7	H15	119.877	C6	C8	C9	120.012
C6	C8	H16	119.959	C7	C5	H13	119.421
C7	C9	C8	120.046	C7	C9	H17	119.926
C8	C6	H14	121.284	C8	C9	H17	120.029
C9	C7	H15	120.202	C9	C8	H16	120.029
H10	C1	H11	109.724	H10	C1	H12	109.724
H11	C1	H12	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.439
2	C	0.284
3	C	-0.224
4	O	-0.320
5	C	-0.074
6	C	-0.040
7	C	-0.131
8	C	-0.133
9	C	-0.103
10	H	0.168
11	H	0.164
12	H	0.164
13	H	0.137
14	H	0.151
15	H	0.129
16	H	0.134
17	H	0.132

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

	x	y	z	Total
	1.843	-2.330	0.000	2.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.144	5.360	0.000
y	5.360	-53.743	0.000
z	0.000	0.000	-55.752

Traceless
	x	y	z
x	7.604	5.360	0.000
y	5.360	-2.295	0.000
z	0.000	0.000	-5.309

Polar
3z²-r²	-10.617
x²-y²	6.599
xy	5.360
xz	0.000
yz	0.000

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

	x	y	z
x	14.080	0.633	0.000
y	0.633	16.747	0.000
z	0.000	0.000	6.356

<r²> (average value of r²) Å²

<r²>	343.802
(<r²>)^1/2	18.542

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)