CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-385.028379
Energy at 298.15K	-385.036640
HF Energy	-385.028379
Nuclear repulsion energy	401.589930

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3095	5.85
2	A'	3200	3090	9.40
3	A'	3191	3081	16.12
4	A'	3182	3072	7.60
5	A'	3172	3062	0.10
6	A'	3149	3040	11.52
7	A'	3039	2934	2.68
8	A'	1750	1689	192.01
9	A'	1640	1583	22.12
10	A'	1621	1565	9.23
11	A'	1527	1474	0.27
12	A'	1485	1433	17.04
13	A'	1474	1423	11.85
14	A'	1392	1344	46.74
15	A'	1356	1309	2.13
16	A'	1337	1291	5.76
17	A'	1273	1229	185.25
18	A'	1207	1165	17.08
19	A'	1190	1149	0.72
20	A'	1110	1072	6.29
21	A'	1096	1058	1.97
22	A'	1049	1013	6.08
23	A'	1022	986	0.85
24	A'	958	924	35.37
25	A'	743	718	0.58
26	A'	636	614	1.01
27	A'	600	579	24.77
28	A'	467	451	0.75
29	A'	367	354	0.63
30	A'	218	210	5.01
31	A"	3096	2989	7.79
32	A"	1482	1431	12.67
33	A"	1046	1010	0.49
34	A"	1004	969	0.39
35	A"	984	950	0.24
36	A"	941	908	1.90
37	A"	864	834	0.20
38	A"	767	741	50.80
39	A"	687	664	28.46
40	A"	597	577	10.18
41	A"	424	410	0.22
42	A"	411	396	0.00
43	A"	153	148	0.01
44	A"	138	134	0.07
45	A"	52	50	3.80

Unscaled Zero Point Vibrational Energy (zpe) 30150.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29107.0 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/TZVP

A	B	C
0.12365	0.04054	0.03070

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.694	2.181	0.000
C2	0.260	1.689	0.000
C3	0.000	0.211	0.000
O4	-0.663	2.481	0.000
C5	1.030	-0.735	0.000
C6	-1.328	-0.231	0.000
C7	0.737	-2.095	0.000
C8	-1.619	-1.586	0.000
C9	-0.586	-2.522	0.000
H10	1.690	3.268	0.000
H11	2.231	1.821	0.881
H12	2.231	1.821	-0.881
H13	2.064	-0.418	0.000
H14	-2.116	0.511	0.000
H15	1.542	-2.820	0.000
H16	-2.650	-1.918	0.000
H17	-0.813	-3.581	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5161	2.5978	2.3759	2.9907	3.8662	4.3813	5.0169	5.2265	1.0875	1.0927	1.0927	2.6255	4.1602	5.0027	5.9727	6.2839
C2	1.5161		1.5001	1.2160	2.5432	2.4911	3.8136	3.7759	4.2950	2.1309	2.1631	2.1631	2.7742	2.6522	4.6872	4.6344	5.3782
C3	2.5978	1.5001		2.3641	1.3986	1.3997	2.4211	2.4194	2.7955	3.4931	2.8886	2.8886	2.1583	2.1375	3.4007	3.3997	3.8788
O4	2.3759	1.2160	2.3641		3.6340	2.7915	4.7848	4.1778	5.0031	2.4815	3.0962	3.0962	3.9802	2.4479	5.7405	4.8266	6.0637
C5	2.9907	2.5432	1.3986	3.6340		2.4112	1.3906	2.7823	2.4091	4.0576	2.9584	2.9584	1.0821	3.3838	2.1465	3.8654	3.3907
C6	3.8662	2.4911	1.3997	2.7915	2.4112		2.7824	1.3867	2.4085	4.6209	4.2014	4.2014	3.3977	1.0822	3.8655	2.1437	3.3900
C7	4.3813	3.8136	2.4211	4.7848	1.3906	2.7824		2.4108	1.3909	5.4471	4.2823	4.2823	2.1380	3.8644	1.0831	3.3924	2.1481
C8	5.0169	3.7759	2.4194	4.1778	2.7823	1.3867	2.4108		1.3937	5.8754	5.2162	5.2162	3.8643	2.1554	3.3934	1.0832	2.1515
C9	5.2265	4.2950	2.7955	5.0031	2.4091	2.4085	1.3909	1.3937		6.2217	5.2509	5.2509	3.3839	3.3970	2.1492	2.1507	1.0833
H10	1.0875	2.1309	3.4931	2.4815	4.0576	4.6209	5.4471	5.8754	6.2217		1.7788	1.7788	3.7056	4.7004	6.0897	6.7629	7.2927
H11	1.0927	2.1631	2.8886	3.0962	2.9584	4.2014	4.2823	5.2162	5.2509	1.7788		1.7616	2.4119	4.6252	4.7731	6.2115	6.2630
H12	1.0927	2.1631	2.8886	3.0962	2.9584	4.2014	4.2823	5.2162	5.2509	1.7788	1.7616		2.4119	4.6252	4.7731	6.2115	6.2630
H13	2.6255	2.7742	2.1583	3.9802	1.0821	3.3977	2.1380	3.8643	3.3839	3.7056	2.4119	2.4119		4.2828	2.4573	4.9475	4.2761
H14	4.1602	2.6522	2.1375	2.4479	3.3838	1.0822	3.8644	2.1554	3.3970	4.7004	4.6252	4.6252	4.2828		4.9474	2.4868	4.2946
H15	5.0027	4.6872	3.4007	5.7405	2.1465	3.8655	1.0831	3.3934	2.1492	6.0897	4.7731	4.7731	2.4573	4.9474		4.2885	2.4756
H16	5.9727	4.6344	3.3997	4.8266	3.8654	2.1437	3.3924	1.0832	2.1507	6.7629	6.2115	6.2115	4.9475	2.4868	4.2885		2.4782
H17	6.2839	5.3782	3.8788	6.0637	3.3907	3.3900	2.1481	2.1515	1.0833	7.2927	6.2630	6.2630	4.2761	4.2946	2.4756	2.4782

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.916	C1	C2	O4	120.433
C2	C1	H10	108.739	C2	C1	H11	110.979
C2	C1	H12	110.979	C2	C3	C5	122.612
C2	C3	C6	118.381	C3	C2	O4	120.650
C3	C5	C7	120.459	C3	C5	H13	120.387
C3	C6	C8	120.520	C3	C6	H14	118.351
C5	C3	C6	119.007	C5	C7	C9	120.020
C5	C7	H15	119.874	C6	C8	C9	120.053
C6	C8	H16	119.939	C7	C5	H13	119.154
C7	C9	C8	119.942	C7	C9	H17	119.990
C8	C6	H14	121.129	C8	C9	H17	120.068
C9	C7	H15	120.106	C9	C8	H16	120.008
H10	C1	H11	109.345	H10	C1	H12	109.345
H11	C1	H12	107.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	0.147
3	C	-0.033
4	O	-0.280
5	C	-0.089
6	C	-0.117
7	C	-0.096
8	C	-0.079
9	C	-0.101
10	H	0.159
11	H	0.139
12	H	0.139
13	H	0.138
14	H	0.143
15	H	0.114
16	H	0.119
17	H	0.117

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

	x	y	z	Total
	1.896	-2.563	0.000	3.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.894	5.684	0.000
y	5.684	-55.169	0.000
z	0.000	0.000	-55.744

Traceless
	x	y	z
x	7.563	5.684	0.000
y	5.684	-3.350	0.000
z	0.000	0.000	-4.212

Polar
3z²-r²	-8.425
x²-y²	7.275
xy	5.684
xz	0.000
yz	0.000

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

	x	y	z
x	14.961	0.733	0.000
y	0.733	18.109	0.000
z	0.000	0.000	7.790

<r²> (average value of r²) Å²

<r²>	345.865
(<r²>)^1/2	18.597

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)