CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-382.328403
Energy at 298.15K	-382.337026
HF Energy	-382.328403
Nuclear repulsion energy	401.606485

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3119	9.42
2	A'	3240	3112	5.61
3	A'	3232	3104	8.62
4	A'	3223	3095	4.05
5	A'	3214	3086	0.04
6	A'	3192	3065	7.50
7	A'	3074	2952	1.18
8	A'	1751	1681	93.01
9	A'	1655	1590	15.63
10	A'	1635	1571	8.87
11	A'	1548	1487	0.31
12	A'	1519	1459	14.18
13	A'	1510	1450	19.90
14	A'	1427	1370	54.43
15	A'	1384	1329	4.65
16	A'	1361	1307	1.92
17	A'	1295	1244	189.86
18	A'	1240	1191	21.69
19	A'	1230	1181	8.56
20	A'	1130	1085	9.59
21	A'	1122	1077	1.75
22	A'	1067	1025	8.07
23	A'	1046	1005	0.00
24	A'	976	938	27.45
25	A'	758	728	0.10
26	A'	657	631	0.67
27	A'	595	571	21.88
28	A'	479	460	0.68
29	A'	375	361	1.46
30	A'	225	216	5.42
31	A"	3142	3018	3.43
32	A"	1542	1481	16.48
33	A"	1097	1054	3.10
34	A"	1058	1016	0.94
35	A"	1034	993	0.73
36	A"	978	940	3.99
37	A"	889	853	0.35
38	A"	814	782	26.35
39	A"	738	708	70.59
40	A"	638	613	12.82
41	A"	442	424	1.39
42	A"	429	412	0.02
43	A"	204	196	1.05
44	A"	160	154	0.03
45	A"	84	81	3.09

Unscaled Zero Point Vibrational Energy (zpe) 30827.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 29606.3 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 PBE1PBE/3-21G

A	B	C
0.12203	0.04102	0.03088

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	2.284	0.000
C2	0.115	1.700	0.000
C3	0.000	0.213	0.000
O4	-0.896	2.411	0.000
C5	1.102	-0.646	0.000
C6	-1.292	-0.322	0.000
C7	0.910	-2.026	0.000
C8	-1.486	-1.697	0.000
C9	-0.382	-2.552	0.000
H10	1.435	3.373	0.000
H11	2.065	1.957	0.889
H12	2.065	1.957	-0.889
H13	2.110	-0.246	0.000
H14	-2.123	0.376	0.000
H15	1.766	-2.692	0.000
H16	-2.490	-2.106	0.000
H17	-0.527	-3.627	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5135	2.5635	2.4110	2.9584	3.8277	4.3516	4.9828	5.1932	1.0918	1.0969	1.0969	2.5993	4.1044	4.9819	5.9399	6.2525
C2	1.5135		1.4913	1.2365	2.5455	2.4636	3.8099	3.7551	4.2810	2.1309	2.1581	2.1581	2.7867	2.6001	4.6917	4.6122	5.3656
C3	2.5635	1.4913		2.3741	1.3976	1.3988	2.4169	2.4199	2.7914	3.4703	2.8447	2.8447	2.1593	2.1289	3.3995	3.4028	3.8762
O4	2.4110	1.2365	2.3741		3.6530	2.7621	4.7911	4.1505	4.9902	2.5216	3.1248	3.1248	4.0123	2.3766	5.7559	4.7905	6.0499
C5	2.9584	2.5455	1.3976	3.6530		2.4165	1.3931	2.7932	2.4154	4.0329	2.9139	2.9139	1.0845	3.3829	2.1504	3.8777	3.3972
C6	3.8277	2.4636	1.3988	2.7621	2.4165		2.7846	1.3884	2.4088	4.5924	4.1536	4.1536	3.4033	1.0846	3.8691	2.1488	3.3924
C7	4.3516	3.8099	2.4169	4.7911	1.3931	2.7846		2.4183	1.3947	5.4244	4.2408	4.2408	2.1471	3.8685	1.0845	3.4010	2.1515
C8	4.9828	3.7551	2.4199	4.1505	2.7932	1.3884	2.4183		1.3966	5.8509	5.1714	5.1714	3.8777	2.1683	3.4008	1.0845	2.1551
C9	5.1932	4.2810	2.7914	4.9902	2.4154	2.4088	1.3947	1.3966		6.1972	5.2060	5.2060	3.3953	3.4064	2.1525	2.1551	1.0848
H10	1.0918	2.1309	3.4703	2.5216	4.0329	4.5924	5.4244	5.8509	6.1972		1.7868	1.7868	3.6810	4.6517	6.0735	6.7398	7.2698
H11	1.0969	2.1581	2.8447	3.1248	2.9139	4.1536	4.2408	5.1714	5.2060	1.7868		1.7773	2.3752	4.5632	4.7417	6.1678	6.2197
H12	1.0969	2.1581	2.8447	3.1248	2.9139	4.1536	4.2408	5.1714	5.2060	1.7868	1.7773		2.3752	4.5632	4.7417	6.1678	6.2197
H13	2.5993	2.7867	2.1593	4.0123	1.0845	3.4033	2.1471	3.8777	3.3953	3.6810	2.3752	2.3752		4.2780	2.4700	4.9621	4.2883
H14	4.1044	2.6001	2.1289	2.3766	3.3829	1.0846	3.8685	2.1683	3.4064	4.6517	4.5632	4.5632	4.2780		4.9530	2.5089	4.3090
H15	4.9819	4.6917	3.3995	5.7559	2.1504	3.8691	1.0845	3.4008	2.1525	6.0735	4.7417	4.7417	2.4700	4.9530		4.2965	2.4770
H16	5.9399	4.6122	3.4028	4.7905	3.8777	2.1488	3.4010	1.0845	2.1551	6.7398	6.1678	6.1678	4.9621	2.5089	4.2965		2.4831
H17	6.2525	5.3656	3.8762	6.0499	3.3972	3.3924	2.1515	2.1551	1.0848	7.2698	6.2197	6.2197	4.2883	4.3090	2.4770	2.4831

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.110	C1	C2	O4	122.177
C2	C1	H10	108.677	C2	C1	H11	110.514
C2	C1	H12	110.514	C2	C3	C5	123.522
C2	C3	C6	116.912	C3	C2	O4	120.712
C3	C5	C7	120.008	C3	C5	H13	120.381
C3	C6	C8	120.500	C3	C6	H14	117.460
C5	C3	C6	119.567	C5	C7	C9	120.093
C5	C7	H15	119.921	C6	C8	C9	119.751
C6	C8	H16	120.177	C7	C5	H13	119.611
C7	C9	C8	120.081	C7	C9	H17	119.874
C8	C6	H14	122.040	C8	C9	H17	120.045
C9	C7	H15	119.986	C9	C8	H16	120.072
H10	C1	H11	109.447	H10	C1	H12	109.447
H11	C1	H12	108.225

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.713
2	C	0.441
3	C	-0.119
4	O	-0.465
5	C	-0.224
6	C	-0.180
7	C	-0.218
8	C	-0.224
9	C	-0.213
10	H	0.257
11	H	0.245
12	H	0.245
13	H	0.225
14	H	0.254
15	H	0.228
16	H	0.230
17	H	0.231

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

	x	y	z	Total
	2.010	-2.120	0.000	2.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.135	5.682	0.000
y	5.682	-51.685	0.000
z	0.000	0.000	-56.057

Traceless
	x	y	z
x	6.736	5.682	0.000
y	5.682	-0.089	0.000
z	0.000	0.000	-6.647

Polar
3z²-r²	-13.294
x²-y²	4.550
xy	5.682
xz	0.000
yz	0.000

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

	x	y	z
x	12.768	0.368	0.000
y	0.368	15.688	0.000
z	0.000	0.000	4.250

<r²> (average value of r²) Å²

<r²>	343.187
(<r²>)^1/2	18.525

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)