CCCBDB calculation results Page

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

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-384.854817
Energy at 298.15K	-384.863184
HF Energy	-384.854817
Nuclear repulsion energy	402.746528

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3050	5.55
2	A'	3220	3047	8.96
3	A'	3210	3037	1.65
4	A'	3196	3024	2.48
5	A'	3186	3015	1.43
6	A'	3174	3003	6.00
7	A'	3058	2893	1.00
8	A'	1826	1727	211.17
9	A'	1679	1589	15.03
10	A'	1662	1572	8.46
11	A'	1543	1460	1.12
12	A'	1498	1417	17.96
13	A'	1480	1401	9.65
14	A'	1397	1322	68.37
15	A'	1352	1279	0.88
16	A'	1335	1263	6.74
17	A'	1299	1230	163.28
18	A'	1209	1144	11.86
19	A'	1186	1122	0.80
20	A'	1120	1060	7.87
21	A'	1107	1048	1.67
22	A'	1062	1004	6.97
23	A'	1025	970	0.91
24	A'	968	916	20.89
25	A'	752	711	1.17
26	A'	634	599	1.06
27	A'	605	572	26.68
28	A'	468	443	0.81
29	A'	372	352	0.59
30	A'	228	216	5.26
31	A"	3130	2961	3.11
32	A"	1485	1405	13.85
33	A"	1048	992	0.61
34	A"	1022	967	0.05
35	A"	1006	952	0.00
36	A"	955	904	2.04
37	A"	876	829	0.44
38	A"	767	726	64.14
39	A"	677	640	19.70
40	A"	590	559	12.45
41	A"	422	399	0.17
42	A"	406	384	0.07
43	A"	183	173	0.24
44	A"	154	146	0.00
45	A"	50	48	3.73

Unscaled Zero Point Vibrational Energy (zpe) 30420.5 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 28783.9 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/TZVP

A	B	C
0.12403	0.04087	0.03092

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.764	2.100	0.000
C2	0.310	1.680	0.000
C3	0.000	0.211	0.000
O4	-0.577	2.498	0.000
C5	1.002	-0.757	0.000
C6	-1.337	-0.184	0.000
C7	0.671	-2.106	0.000
C8	-1.667	-1.530	0.000
C9	-0.662	-2.493	0.000
H10	1.808	3.185	0.000
H11	2.276	1.710	0.882
H12	2.276	1.710	-0.882
H13	2.045	-0.464	0.000
H14	-2.104	0.580	0.000
H15	1.455	-2.853	0.000
H16	-2.707	-1.832	0.000
H17	-0.920	-3.545	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5133	2.5840	2.3740	2.9560	3.8514	4.3453	4.9942	5.1939	1.0867	1.0916	1.0916	2.5790	4.1554	4.9622	5.9532	6.2500
C2	1.5133		1.5010	1.2064	2.5327	2.4876	3.8032	3.7695	4.2845	2.1243	2.1554	2.1554	2.7580	2.6524	4.6753	4.6294	5.3676
C3	2.5840	1.5010		2.3587	1.3927	1.3947	2.4126	2.4102	2.7840	3.4809	2.8649	2.8649	2.1535	2.1363	3.3921	3.3911	3.8671
O4	2.3740	1.2064	2.3587		3.6172	2.7882	4.7705	4.1730	4.9920	2.4820	3.0883	3.0883	3.9556	2.4517	5.7239	4.8257	6.0530
C5	2.9560	2.5327	1.3927	3.6172		2.4082	1.3895	2.7784	2.4049	4.0235	2.9135	2.9135	1.0835	3.3813	2.1450	3.8611	3.3864
C6	3.8514	2.4876	1.3947	2.7882	2.4082		2.7803	1.3853	2.4056	4.6098	4.1747	4.1747	3.3940	1.0828	3.8628	2.1423	3.3868
C7	4.3453	3.8032	2.4126	4.7705	1.3895	2.7803		2.4083	1.3885	5.4123	4.2332	4.2332	2.1409	3.8629	1.0825	3.3892	2.1453
C8	4.9942	3.7695	2.4102	4.1730	2.7784	1.3853	2.4083		1.3919	5.8575	5.1794	5.1794	3.8618	2.1551	3.3908	1.0828	2.1493
C9	5.1939	4.2845	2.7840	4.9920	2.4049	2.4056	1.3885	1.3919		6.1925	5.2040	5.2040	3.3831	3.3950	2.1476	2.1488	1.0831
H10	1.0867	2.1243	3.4809	2.4820	4.0235	4.6098	5.4123	5.8575	6.1925		1.7809	1.7809	3.6570	4.7003	6.0487	6.7497	7.2623
H11	1.0916	2.1554	2.8649	3.0883	2.9135	4.1747	4.2332	5.1794	5.2040	1.7809		1.7633	2.3578	4.6090	4.7199	6.1771	6.2140
H12	1.0916	2.1554	2.8649	3.0883	2.9135	4.1747	4.2332	5.1794	5.2040	1.7809	1.7633		2.3578	4.6090	4.7199	6.1771	6.2140
H13	2.5790	2.7580	2.1535	3.9556	1.0835	3.3940	2.1409	3.8618	3.3831	3.6570	2.3578	2.3578		4.2785	2.4608	4.9446	4.2758
H14	4.1554	2.6524	2.1363	2.4517	3.3813	1.0828	3.8629	2.1551	3.3950	4.7003	4.6090	4.6090	4.2785		4.9454	2.4865	4.2922
H15	4.9622	4.6753	3.3921	5.7239	2.1450	3.8628	1.0825	3.3908	2.1476	6.0487	4.7199	4.7199	2.4608	4.9454		4.2852	2.4736
H16	5.9532	4.6294	3.3911	4.8257	3.8611	2.1423	3.3892	1.0828	2.1488	6.7497	6.1771	6.1771	4.9446	2.4865	4.2852		2.4755
H17	6.2500	5.3676	3.8671	6.0530	3.3864	3.3868	2.1453	2.1493	1.0831	7.2623	6.2140	6.2140	4.2758	4.2922	2.4736	2.4755

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.015	C1	C2	O4	121.179
C2	C1	H10	108.462	C2	C1	H11	110.634
C2	C1	H12	110.634	C2	C3	C5	122.097
C2	C3	C6	118.375	C3	C2	O4	120.806
C3	C5	C7	120.260	C3	C5	H13	120.330
C3	C6	C8	120.219	C3	C6	H14	118.605
C5	C3	C6	119.527	C5	C7	C9	119.924
C5	C7	H15	119.876	C6	C8	C9	120.035
C6	C8	H16	119.954	C7	C5	H13	119.410
C7	C9	C8	120.035	C7	C9	H17	119.936
C8	C6	H14	121.176	C8	C9	H17	120.030
C9	C7	H15	120.200	C9	C8	H16	120.012
H10	C1	H11	109.685	H10	C1	H12	109.685
H11	C1	H12	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	C	0.240
3	C	-0.171
4	O	-0.315
5	C	-0.065
6	C	-0.090
7	C	-0.148
8	C	-0.139
9	C	-0.133
10	H	0.180
11	H	0.170
12	H	0.170
13	H	0.190
14	H	0.189
15	H	0.153
16	H	0.158
17	H	0.154

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

	x	y	z	Total
	1.906	-2.493	0.000	3.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.215	5.637	0.000
y	5.637	-54.756	0.000
z	0.000	0.000	-55.928

Traceless
	x	y	z
x	8.127	5.637	0.000
y	5.637	-3.185	0.000
z	0.000	0.000	-4.943

Polar
3z²-r²	-9.885
x²-y²	7.542
xy	5.637
xz	0.000
yz	0.000

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

	x	y	z
x	14.548	0.549	0.000
y	0.549	17.249	0.000
z	0.000	0.000	7.736

<r²> (average value of r²) Å²

<r²>	343.497
(<r²>)^1/2	18.534

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: M06-2X/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)