CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-382.633520
Energy at 298.15K	-382.642094
HF Energy	-382.633520
Nuclear repulsion energy	401.005102

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3109	9.01
2	A'	3228	3103	6.90
3	A'	3219	3094	11.11
4	A'	3209	3085	5.18
5	A'	3200	3075	0.02
6	A'	3177	3054	8.84
7	A'	3062	2943	1.26
8	A'	1729	1662	89.50
9	A'	1641	1577	16.11
10	A'	1622	1559	9.26
11	A'	1541	1482	0.38
12	A'	1517	1458	14.83
13	A'	1503	1445	18.78
14	A'	1424	1368	49.15
15	A'	1380	1326	5.09
16	A'	1350	1298	1.84
17	A'	1282	1232	184.64
18	A'	1237	1189	23.84
19	A'	1227	1179	11.69
20	A'	1124	1081	9.05
21	A'	1115	1072	1.46
22	A'	1061	1020	7.89
23	A'	1039	999	0.01
24	A'	968	930	31.84
25	A'	752	723	0.05
26	A'	655	629	0.69
27	A'	591	569	21.07
28	A'	476	458	0.63
29	A'	373	358	1.37
30	A'	223	215	5.36
31	A"	3128	3006	4.53
32	A"	1541	1481	15.75
33	A"	1092	1050	3.09
34	A"	1050	1009	0.86
35	A"	1025	986	0.71
36	A"	971	933	3.83
37	A"	882	848	0.35
38	A"	809	778	25.83
39	A"	733	704	68.63
40	A"	635	610	12.30
41	A"	440	423	1.33
42	A"	426	410	0.02
43	A"	201	193	1.03
44	A"	159	153	0.03
45	A"	82	79	3.03

Unscaled Zero Point Vibrational Energy (zpe) 30665.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29475.7 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 B3PW91/3-21G

A	B	C
0.12178	0.04085	0.03077

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	2.291	0.000
C2	0.114	1.703	0.000
C3	0.000	0.213	0.000
O4	-0.898	2.416	0.000
C5	1.103	-0.648	0.000
C6	-1.294	-0.325	0.000
C7	0.911	-2.029	0.000
C8	-1.487	-1.701	0.000
C9	-0.381	-2.557	0.000
H10	1.434	3.380	0.000
H11	2.068	1.966	0.889
H12	2.068	1.966	-0.889
H13	2.111	-0.249	0.000
H14	-2.126	0.371	0.000
H15	1.768	-2.695	0.000
H16	-2.491	-2.110	0.000
H17	-0.527	-3.632	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5173	2.5703	2.4147	2.9675	3.8364	4.3620	4.9932	5.2048	1.0920	1.0971	1.0971	2.6094	4.1144	4.9920	5.9501	6.2645
C2	1.5173		1.4940	1.2387	2.5503	2.4683	3.8162	3.7613	4.2883	2.1342	2.1622	2.1622	2.7923	2.6063	4.6979	4.6182	5.3733
C3	2.5703	1.4940		2.3788	1.3996	1.4009	2.4205	2.4234	2.7961	3.4765	2.8527	2.8527	2.1614	2.1317	3.4031	3.4064	3.8812
O4	2.4147	1.2387	2.3788		3.6598	2.7686	4.7994	4.1583	4.9994	2.5239	3.1291	3.1291	4.0199	2.3850	5.7642	4.7980	6.0593
C5	2.9675	2.5503	1.3996	3.6598		2.4186	1.3945	2.7955	2.4181	4.0418	2.9246	2.9246	1.0845	3.3860	2.1517	3.8803	3.4001
C6	3.8364	2.4683	1.4009	2.7686	2.4186		2.7870	1.3897	2.4115	4.6005	4.1635	4.1635	3.4059	1.0845	3.8719	2.1500	3.3953
C7	4.3620	3.8162	2.4205	4.7994	1.3945	2.7870		2.4202	1.3960	5.4347	4.2531	4.2531	2.1473	3.8710	1.0849	3.4033	2.1533
C8	4.9932	3.7613	2.4234	4.1583	2.7955	1.3897	2.4202		1.3980	5.8605	5.1834	5.1834	3.8800	2.1680	3.4032	1.0848	2.1568
C9	5.2048	4.2883	2.7961	4.9994	2.4181	2.4115	1.3960	1.3980		6.2083	5.2195	5.2195	3.3972	3.4080	2.1540	2.1565	1.0851
H10	1.0920	2.1342	3.4765	2.5239	4.0418	4.6005	5.4347	5.8605	6.2083		1.7867	1.7867	3.6917	4.6613	6.0838	6.7491	7.2813
H11	1.0971	2.1622	2.8527	3.1291	2.9246	4.1635	4.2531	5.1834	5.2195	1.7867		1.7778	2.3867	4.5739	4.7537	6.1796	6.2337
H12	1.0971	2.1622	2.8527	3.1291	2.9246	4.1635	4.2531	5.1834	5.2195	1.7867	1.7778		2.3867	4.5739	4.7537	6.1796	6.2337
H13	2.6094	2.7923	2.1614	4.0199	1.0845	3.4059	2.1473	3.8800	3.3972	3.6917	2.3867	2.3867		4.2824	2.4696	4.9648	4.2903
H14	4.1144	2.6063	2.1317	2.3850	3.3860	1.0845	3.8710	2.1680	3.4080	4.6613	4.5739	4.5739	4.2824		4.9558	2.5078	4.3106
H15	4.9920	4.6979	3.4031	5.7642	2.1517	3.8719	1.0849	3.4032	2.1540	6.0838	4.7537	4.7537	2.4696	4.9558		4.2993	2.4791
H16	5.9501	4.6182	3.4064	4.7980	3.8803	2.1500	3.4033	1.0848	2.1565	6.7491	6.1796	6.1796	4.9648	2.5078	4.2993		2.4850
H17	6.2645	5.3733	3.8812	6.0593	3.4001	3.3953	2.1533	2.1568	1.0851	7.2813	6.2337	6.2337	4.2903	4.3106	2.4791	2.4850

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.204	C1	C2	O4	122.045
C2	C1	H10	108.659	C2	C1	H11	110.562
C2	C1	H12	110.562	C2	C3	C5	123.586
C2	C3	C6	116.962	C3	C2	O4	120.751
C3	C5	C7	120.064	C3	C5	H13	120.418
C3	C6	C8	120.552	C3	C6	H14	117.548
C5	C3	C6	119.452	C5	C7	C9	120.114
C5	C7	H15	119.900	C6	C8	C9	119.778
C6	C8	H16	120.157	C7	C5	H13	119.518
C7	C9	C8	120.040	C7	C9	H17	119.898
C8	C6	H14	121.900	C8	C9	H17	120.062
C9	C7	H15	119.987	C9	C8	H16	120.065
H10	C1	H11	109.405	H10	C1	H12	109.405
H11	C1	H12	108.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.701
2	C	0.431
3	C	-0.104
4	O	-0.460
5	C	-0.223
6	C	-0.178
7	C	-0.211
8	C	-0.217
9	C	-0.207
10	H	0.252
11	H	0.240
12	H	0.240
13	H	0.219
14	H	0.248
15	H	0.222
16	H	0.224
17	H	0.224

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

	x	y	z	Total
	1.995	-2.127	0.000	2.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.071	5.663	0.000
y	5.663	-51.615	0.000
z	0.000	0.000	-55.865

Traceless
	x	y	z
x	6.669	5.663	0.000
y	5.663	-0.146	0.000
z	0.000	0.000	-6.522

Polar
3z²-r²	-13.044
x²-y²	4.543
xy	5.663
xz	0.000
yz	0.000

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

	x	y	z
x	12.837	0.396	0.000
y	0.396	15.850	0.000
z	0.000	0.000	4.262

<r²> (average value of r²) Å²

<r²>	344.230
(<r²>)^1/2	18.553

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)