CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-384.570922
Energy at 298.15K	-384.579290
HF Energy	-384.570922
Nuclear repulsion energy	403.165716

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3093	7.77
2	A'	3213	3088	9.06
3	A'	3204	3079	12.68
4	A'	3195	3071	5.09
5	A'	3185	3061	0.11
6	A'	3172	3049	9.17
7	A'	3054	2935	1.96
8	A'	1794	1724	184.46
9	A'	1667	1602	20.42
10	A'	1649	1585	7.74
11	A'	1533	1473	0.91
12	A'	1490	1432	19.66
13	A'	1460	1403	10.01
14	A'	1381	1327	80.06
15	A'	1376	1322	6.38
16	A'	1342	1289	1.86
17	A'	1294	1244	158.21
18	A'	1200	1153	14.21
19	A'	1181	1135	0.48
20	A'	1112	1069	7.11
21	A'	1101	1058	1.66
22	A'	1057	1016	6.57
23	A'	1025	985	0.87
24	A'	963	926	24.87
25	A'	749	719	1.06
26	A'	628	604	0.90
27	A'	599	575	25.99
28	A'	466	448	0.78
29	A'	366	352	0.87
30	A'	215	207	4.97
31	A"	3121	2999	5.05
32	A"	1470	1413	10.87
33	A"	1047	1006	0.51
34	A"	1026	986	0.38
35	A"	1009	969	0.18
36	A"	959	922	2.57
37	A"	874	840	0.16
38	A"	784	753	33.53
39	A"	714	687	38.02
40	A"	603	580	10.93
41	A"	431	414	0.32
42	A"	415	399	0.01
43	A"	160	154	0.17
44	A"	154	148	0.00
45	A"	59	57	3.51

Unscaled Zero Point Vibrational Energy (zpe) 30357.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 29173.6 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/cc-pVTZ

A	B	C
0.12439	0.04096	0.03099

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.669	2.179	0.000
C2	0.246	1.684	0.000
C3	0.000	0.211	0.000
O4	-0.680	2.464	0.000
C5	1.033	-0.723	0.000
C6	-1.321	-0.236	0.000
C7	0.752	-2.080	0.000
C8	-1.602	-1.589	0.000
C9	-0.565	-2.514	0.000
H10	1.661	3.266	0.000
H11	2.206	1.817	0.880
H12	2.206	1.817	-0.880
H13	2.066	-0.395	0.000
H14	-2.110	0.506	0.000
H15	1.561	-2.800	0.000
H16	-2.631	-1.928	0.000
H17	-0.785	-3.575	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5067	2.5803	2.3662	2.9706	3.8428	4.3570	4.9899	5.1980	1.0873	1.0926	1.0926	2.6040	4.1325	4.9805	5.9466	6.2559
C2	1.5067		1.4932	1.2106	2.5322	2.4775	3.7980	3.7587	4.2758	2.1231	2.1526	2.1526	2.7625	2.6338	4.6731	4.6180	5.3594
C3	2.5803	1.4932		2.3531	1.3928	1.3941	2.4115	2.4100	2.7833	3.4777	2.8669	2.8669	2.1525	2.1302	3.3919	3.3913	3.8670
O4	2.3662	1.2106	2.3531		3.6180	2.7742	4.7642	4.1563	4.9792	2.4752	3.0857	3.0857	3.9634	2.4243	5.7212	4.8058	6.0399
C5	2.9706	2.5322	1.3928	3.6180		2.4039	1.3865	2.7745	2.4012	4.0382	2.9325	2.9325	1.0830	3.3748	2.1435	3.8580	3.3831
C6	3.8428	2.4775	1.3941	2.7742	2.4039		2.7743	1.3825	2.4004	4.5994	4.1741	4.1741	3.3898	1.0828	3.8576	2.1408	3.3823
C7	4.3570	3.7980	2.4115	4.7642	1.3865	2.7743		2.4047	1.3867	5.4234	4.2519	4.2519	2.1373	3.8568	1.0833	3.3864	2.1442
C8	4.9899	3.7587	2.4100	4.1563	2.7745	1.3825	2.4047		1.3896	5.8503	5.1845	5.1845	3.8575	2.1554	3.3874	1.0834	2.1476
C9	5.1980	4.2758	2.7833	4.9792	2.4012	2.4004	1.3867	1.3896		6.1946	5.2167	5.2167	3.3786	3.3919	2.1457	2.1474	1.0837
H10	1.0873	2.1231	3.4777	2.4752	4.0382	4.5994	5.4234	5.8503	6.1946		1.7808	1.7808	3.6832	4.6734	6.0674	6.7387	7.2660
H11	1.0926	2.1526	2.8669	3.0857	2.9325	4.1741	4.2519	5.1845	5.2167	1.7808		1.7599	2.3844	4.5955	4.7445	6.1806	6.2290
H12	1.0926	2.1526	2.8669	3.0857	2.9325	4.1741	4.2519	5.1845	5.2167	1.7808	1.7599		2.3844	4.5955	4.7445	6.1806	6.2290
H13	2.6040	2.7625	2.1525	3.9634	1.0830	3.3898	2.1373	3.8575	3.3786	3.6832	2.3844	2.3844		4.2713	2.4580	4.9409	4.2714
H14	4.1325	2.6338	2.1302	2.4243	3.3748	1.0828	3.8568	2.1554	3.3919	4.6734	4.5955	4.5955	4.2713		4.9401	2.4893	4.2905
H15	4.9805	4.6731	3.3919	5.7212	2.1435	3.8576	1.0833	3.3874	2.1457	6.0674	4.7445	4.7445	2.4580	4.9401		4.2821	2.4712
H16	5.9466	4.6180	3.3913	4.8058	3.8580	2.1408	3.3864	1.0834	2.1474	6.7387	6.1806	6.1806	4.9409	2.4893	4.2821		2.4738
H17	6.2559	5.3594	3.8670	6.0399	3.3831	3.3823	2.1442	2.1476	1.0837	7.2660	6.2290	6.2290	4.2714	4.2905	2.4712	2.4738

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.664	C1	C2	O4	120.713
C2	C1	H10	108.788	C2	C1	H11	110.814
C2	C1	H12	110.814	C2	C3	C5	122.624
C2	C3	C6	118.165	C3	C2	O4	120.623
C3	C5	C7	120.372	C3	C5	H13	120.261
C3	C6	C8	120.450	C3	C6	H14	118.101
C5	C3	C6	119.211	C5	C7	C9	119.963
C5	C7	H15	119.924	C6	C8	C9	119.978
C6	C8	H16	120.006	C7	C5	H13	119.367
C7	C9	C8	120.026	C7	C9	H17	119.949
C8	C6	H14	121.449	C8	C9	H17	120.025
C9	C7	H15	120.113	C9	C8	H16	120.016
H10	C1	H11	109.557	H10	C1	H12	109.557
H11	C1	H12	107.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.313
2	C	0.233
3	C	-0.013
4	O	-0.279
5	C	-0.125
6	C	-0.106
7	C	-0.125
8	C	-0.119
9	C	-0.107
10	H	0.120
11	H	0.108
12	H	0.108
13	H	0.113
14	H	0.134
15	H	0.120
16	H	0.124
17	H	0.125

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

	x	y	z	Total
	1.855	-2.396	0.000	3.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.156	5.453	0.000
y	5.453	-53.755	0.000
z	0.000	0.000	-55.012

Traceless
	x	y	z
x	7.228	5.453	0.000
y	5.453	-2.671	0.000
z	0.000	0.000	-4.557

Polar
3z²-r²	-9.114
x²-y²	6.599
xy	5.453
xz	0.000
yz	0.000

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

	x	y	z
x	14.862	0.862	0.000
y	0.862	17.996	0.000
z	0.000	0.000	7.323

<r²> (average value of r²) Å²

<r²>	342.421
(<r²>)^1/2	18.505

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBE1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)