CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-380.655540
Energy at 298.15K	-380.663981
HF Energy	-380.655540
Nuclear repulsion energy	402.666246

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3098	7.23
2	A'	3139	3088	6.58
3	A'	3129	3078	0.34
4	A'	3122	3071	3.05
5	A'	3119	3068	0.38
6	A'	3115	3064	4.53
7	A'	2987	2938	2.33
8	A'	1713	1685	78.15
9	A'	1621	1594	18.29
10	A'	1602	1575	8.72
11	A'	1498	1474	0.02
12	A'	1468	1444	24.22
13	A'	1452	1428	12.36
14	A'	1390	1367	2.19
15	A'	1358	1336	84.05
16	A'	1326	1304	3.80
17	A'	1282	1261	195.55
18	A'	1195	1176	12.01
19	A'	1183	1163	18.75
20	A'	1098	1080	11.97
21	A'	1089	1071	4.66
22	A'	1041	1024	13.42
23	A'	1027	1010	0.03
24	A'	951	935	17.66
25	A'	750	738	0.17
26	A'	642	631	0.70
27	A'	584	575	17.48
28	A'	472	464	0.60
29	A'	371	365	1.81
30	A'	223	219	5.72
31	A"	3057	3007	0.72
32	A"	1473	1449	20.31
33	A"	1057	1040	3.25
34	A"	1008	992	1.50
35	A"	982	966	0.98
36	A"	929	914	3.78
37	A"	846	832	0.39
38	A"	787	774	19.03
39	A"	710	698	71.04
40	A"	620	610	10.57
41	A"	426	419	1.76
42	A"	416	409	0.01
43	A"	197	193	1.79
44	A"	154	152	0.06
45	A"	92	91	2.80

Unscaled Zero Point Vibrational Energy (zpe) 29925.5 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 29434.7 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 LSDA/3-21G

A	B	C
0.12197	0.04155	0.03118

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.436	2.305	0.000
C2	0.066	1.693	0.000
C3	0.000	0.215	0.000
O4	-0.973	2.370	0.000
C5	1.125	-0.610	0.000
C6	-1.276	-0.349	0.000
C7	0.968	-1.991	0.000
C8	-1.435	-1.725	0.000
C9	-0.309	-2.549	0.000
H10	1.339	3.400	0.000
H11	2.004	1.983	0.893
H12	2.004	1.983	-0.893
H13	2.127	-0.170	0.000
H14	-2.117	0.354	0.000
H15	1.848	-2.642	0.000
H16	-2.436	-2.166	0.000
H17	-0.427	-3.636	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5002	2.5350	2.4096	2.9310	3.7946	4.3212	4.9475	5.1572	1.1001	1.1061	1.1061	2.5692	4.0530	4.9636	5.9140	6.2262
C2	1.5002		1.4793	1.2400	2.5347	2.4439	3.7932	3.7330	4.2582	2.1298	2.1534	2.1534	2.7785	2.5608	4.6869	4.5990	5.3523
C3	2.5350	1.4793		2.3645	1.3948	1.3958	2.4095	2.4132	2.7811	3.4551	2.8174	2.8174	2.1618	2.1217	3.4024	3.4065	3.8753
O4	2.4096	1.2400	2.3645		3.6443	2.7364	4.7739	4.1212	4.9635	2.5311	3.1318	3.1318	4.0079	2.3182	5.7512	4.7663	6.0314
C5	2.9310	2.5347	1.3948	3.6443		2.4151	1.3902	2.7918	2.4111	4.0160	2.8800	2.8800	1.0951	3.3820	2.1568	3.8857	3.4011
C6	3.7946	2.4439	1.3958	2.7364	2.4151		2.7810	1.3848	2.4028	4.5717	4.1228	4.1228	3.4085	1.0961	3.8749	2.1552	3.3951
C7	4.3212	3.7932	2.4095	4.7739	1.3902	2.7810		2.4177	1.3933	5.4043	4.2030	4.2030	2.1590	3.8755	1.0939	3.4085	2.1571
C8	4.9475	3.7330	2.4132	4.1212	2.7918	1.3848	2.4177		1.3952	5.8278	5.1353	5.1353	3.8869	2.1881	3.4080	1.0939	2.1609
C9	5.1572	4.2582	2.7811	4.9635	2.4111	2.4028	1.3933	1.3952		6.1730	5.1655	5.1655	3.4049	3.4199	2.1583	2.1613	1.0942
H10	1.1001	2.1298	3.4551	2.5311	4.0160	4.5717	5.4043	5.8278	6.1730		1.8022	1.8022	3.6562	4.6070	6.0636	6.7257	7.2550
H11	1.1061	2.1534	2.8174	3.1318	2.8800	4.1228	4.2030	5.1353	5.1655	1.8022		1.7861	2.3341	4.5202	4.7131	6.1419	6.1875
H12	1.1061	2.1534	2.8174	3.1318	2.8800	4.1228	4.2030	5.1353	5.1655	1.8022	1.7861		2.3341	4.5202	4.7131	6.1419	6.1875
H13	2.5692	2.7785	2.1618	4.0079	1.0951	3.4085	2.1590	3.8869	3.4049	3.6562	2.3341	2.3341		4.2766	2.4879	4.9808	4.3060
H14	4.0530	2.5608	2.1217	2.3182	3.3820	1.0961	3.8755	2.1881	3.4199	4.6070	4.5202	4.5202	4.2766		4.9693	2.5402	4.3337
H15	4.9636	4.6869	3.4024	5.7512	2.1568	3.8749	1.0939	3.4080	2.1583	6.0636	4.7131	4.7131	2.4879	4.9693		4.3097	2.4823
H16	5.9140	4.5990	3.4065	4.7663	3.8857	2.1552	3.4085	1.0939	2.1613	6.7257	6.1419	6.1419	4.9808	2.5402	4.3097		2.4896
H17	6.2262	5.3523	3.8753	6.0314	3.4011	3.3951	2.1571	2.1609	1.0942	7.2550	6.1875	6.1875	4.3060	4.3337	2.4823	2.4896

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.599	C1	C2	O4	122.847
C2	C1	H10	109.008	C2	C1	H11	110.516
C2	C1	H12	110.516	C2	C3	C5	123.724
C2	C3	C6	116.405	C3	C2	O4	120.554
C3	C5	C7	119.809	C3	C5	H13	120.034
C3	C6	C8	120.429	C3	C6	H14	116.222
C5	C3	C6	119.871	C5	C7	C9	120.044
C5	C7	H15	120.040	C6	C8	C9	119.612
C6	C8	H16	120.346	C7	C5	H13	120.157
C7	C9	C8	120.236	C7	C9	H17	119.782
C8	C6	H14	123.349	C8	C9	H17	119.982
C9	C7	H15	119.917	C9	C8	H16	120.042
H10	C1	H11	109.550	H10	C1	H12	109.550
H11	C1	H12	107.683

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.712
2	C	0.354
3	C	-0.057
4	O	-0.399
5	C	-0.213
6	C	-0.176
7	C	-0.204
8	C	-0.210
9	C	-0.197
10	H	0.251
11	H	0.245
12	H	0.245
13	H	0.201
14	H	0.230
15	H	0.212
16	H	0.214
17	H	0.214

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

	x	y	z	Total
	2.032	-1.965	0.000	2.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.380	5.558	0.000
y	5.558	-50.799	0.000
z	0.000	0.000	-55.684

Traceless
	x	y	z
x	5.862	5.558	0.000
y	5.558	0.733	0.000
z	0.000	0.000	-6.594

Polar
3z²-r²	-13.189
x²-y²	3.420
xy	5.558
xz	0.000
yz	0.000

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

	x	y	z
x	13.025	0.444	0.000
y	0.444	16.291	0.000
z	0.000	0.000	4.334

<r²> (average value of r²) Å²

<r²>	340.213
(<r²>)^1/2	18.445

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: LSDA/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: LSDA/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)