CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-384.409641
Energy at 298.15K	-384.417702
HF Energy	-384.409641
Nuclear repulsion energy	398.747048

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3096	9.58
2	A'	3141	3089	15.73
3	A'	3133	3081	21.73
4	A'	3124	3072	6.38
5	A'	3114	3063	0.12
6	A'	3110	3059	10.50
7	A'	2987	2937	2.40
8	A'	1719	1691	137.74
9	A'	1613	1587	21.24
10	A'	1595	1569	7.85
11	A'	1490	1466	1.64
12	A'	1451	1427	18.03
13	A'	1449	1425	9.32
14	A'	1374	1351	2.03
15	A'	1354	1331	56.39
16	A'	1305	1283	3.93
17	A'	1256	1235	181.11
18	A'	1175	1156	16.69
19	A'	1160	1141	1.02
20	A'	1086	1068	6.95
21	A'	1067	1050	0.82
22	A'	1028	1011	4.78
23	A'	989	973	0.84
24	A'	936	920	28.66
25	A'	724	712	0.60
26	A'	611	600	0.88
27	A'	577	567	21.83
28	A'	452	445	0.60
29	A'	356	350	0.79
30	A'	211	208	4.59
31	A"	3053	3003	7.05
32	A"	1457	1433	10.63
33	A"	1016	999	1.47
34	A"	968	952	0.48
35	A"	943	928	0.43
36	A"	906	891	2.00
37	A"	834	820	0.18
38	A"	751	739	30.11
39	A"	683	672	27.61
40	A"	583	573	7.20
41	A"	414	407	0.09
42	A"	398	392	0.00
43	A"	165	162	0.48
44	A"	148	145	0.01
45	A"	66	65	2.89

Unscaled Zero Point Vibrational Energy (zpe) 29559.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 29071.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.12146	0.04014	0.03034

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	2.242	0.000
C2	0.207	1.703	0.000
C3	0.000	0.215	0.000
O4	-0.756	2.472	0.000
C5	1.066	-0.708	0.000
C6	-1.325	-0.268	0.000
C7	0.810	-2.085	0.000
C8	-1.580	-1.642	0.000
C9	-0.512	-2.554	0.000
H10	1.594	3.340	0.000
H11	2.188	1.895	0.889
H12	2.188	1.895	-0.889
H13	2.102	-0.354	0.000
H14	-2.136	0.467	0.000
H15	1.644	-2.795	0.000
H16	-2.613	-2.007	0.000
H17	-0.710	-3.631	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	2.6020	2.3980	3.0033	3.8782	4.4041	5.0394	5.2525	1.0991	1.1047	1.1047	2.6375	4.1642	5.0365	6.0053	6.3221
C2	1.5227		1.5027	1.2321	2.5593	2.4967	3.8359	3.7923	4.3170	2.1457	2.1798	2.1798	2.7961	2.6489	4.7218	4.6600	5.4121
C3	2.6020	1.5027		2.3804	1.4098	1.4104	2.4385	2.4379	2.8153	3.5085	2.8986	2.8986	2.1771	2.1506	3.4294	3.4296	3.9105
O4	2.3980	1.2321	2.3804		3.6646	2.7986	4.8187	4.1955	5.0316	2.5048	3.1287	3.1287	4.0183	2.4340	5.7877	4.8488	6.1030
C5	3.0033	2.5593	1.4098	3.6646		2.4314	1.4008	2.8062	2.4282	4.0824	2.9706	2.9706	1.0946	3.4106	2.1655	3.9013	3.4202
C6	3.8782	2.4967	1.4104	2.7986	2.4314		2.8041	1.3970	2.4261	4.6413	4.2206	4.2206	3.4280	1.0943	3.8991	2.1636	3.4186
C7	4.4041	3.8359	2.4385	4.8187	1.4008	2.8041		2.4315	1.4027	5.4817	4.3046	4.3046	2.1601	3.8980	1.0950	3.4239	2.1681
C8	5.0394	3.7923	2.4379	4.1955	2.8062	1.3970	2.4315		1.4049	5.9072	5.2440	5.2440	3.9008	2.1807	3.4247	1.0951	2.1713
C9	5.2525	4.3170	2.8153	5.0316	2.4282	2.4261	1.4027	1.4049		6.2588	5.2793	5.2793	3.4162	3.4297	2.1695	2.1709	1.0952
H10	1.0991	2.1457	3.5085	2.5048	4.0824	4.6413	5.4817	5.9072	6.2588		1.7977	1.7977	3.7284	4.7081	6.1351	6.8036	7.3419
H11	1.1047	2.1798	2.8986	3.1287	2.9706	4.2206	4.3046	5.2440	5.2793	1.7977		1.7776	2.4193	4.6396	4.8041	6.2501	6.3027
H12	1.1047	2.1798	2.8986	3.1287	2.9706	4.2206	4.3046	5.2440	5.2793	1.7977	1.7776		2.4193	4.6396	4.8041	6.2501	6.3027
H13	2.6375	2.7961	2.1771	4.0183	1.0946	3.4280	2.1601	3.9008	3.4162	3.7284	2.4193	2.4193		4.3162	2.4837	4.9958	4.3181
H14	4.1642	2.6489	2.1506	2.4340	3.4106	1.0943	3.8980	2.1807	3.4297	4.7081	4.6396	4.6396	4.3162		4.9929	2.5197	4.3389
H15	5.0365	4.7218	3.4294	5.7877	2.1655	3.8991	1.0950	3.4247	2.1695	6.1351	4.8041	4.8041	2.4837	4.9929		4.3292	2.4984
H16	6.0053	4.6600	3.4296	4.8488	3.9013	2.1636	3.4239	1.0951	2.1709	6.8036	6.2501	6.2501	4.9958	2.5197	4.3292		2.5013
H17	6.3221	5.4121	3.9105	6.1030	3.4202	3.4186	2.1681	2.1713	1.0952	7.3419	6.3027	6.3027	4.3181	4.3389	2.4984	2.5013

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.643	C1	C2	O4	120.662
C2	C1	H10	108.772	C2	C1	H11	111.128
C2	C1	H12	111.128	C2	C3	C5	122.951
C2	C3	C6	117.939	C3	C2	O4	120.695
C3	C5	C7	120.361	C3	C5	H13	120.234
C3	C6	C8	120.535	C3	C6	H14	117.775
C5	C3	C6	119.110	C5	C7	C9	120.028
C5	C7	H15	119.877	C6	C8	C9	119.962
C6	C8	H16	120.014	C7	C5	H13	119.406
C7	C9	C8	120.004	C7	C9	H17	119.943
C8	C6	H14	121.690	C8	C9	H17	120.053
C9	C7	H15	120.095	C9	C8	H16	120.024
H10	C1	H11	109.321	H10	C1	H12	109.321
H11	C1	H12	107.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.587
2	C	0.378
3	C	0.081
4	O	-0.420
5	C	-0.186
6	C	-0.164
7	C	-0.142
8	C	-0.140
9	C	-0.128
10	H	0.193
11	H	0.185
12	H	0.185
13	H	0.140
14	H	0.168
15	H	0.144
16	H	0.147
17	H	0.146

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

	x	y	z	Total
	1.772	-2.302	0.000	2.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.971	5.213	0.000
y	5.213	-52.538	0.000
z	0.000	0.000	-54.186

Traceless
	x	y	z
x	6.391	5.213	0.000
y	5.213	-1.960	0.000
z	0.000	0.000	-4.431

Polar
3z²-r²	-8.862
x²-y²	5.567
xy	5.213
xz	0.000
yz	0.000

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

	x	y	z
x	14.100	0.776	0.000
y	0.776	17.649	0.000
z	0.000	0.000	5.373

<r²> (average value of r²) Å²

<r²>	348.594
(<r²>)^1/2	18.671

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)