CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-385.050270
Energy at 298.15K	-385.058576
HF Energy	-385.050270
Nuclear repulsion energy	401.755086

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3093	10.32
2	A	3189	3087	14.44
3	A	3180	3079	18.49
4	A	3170	3070	7.65
5	A	3160	3059	0.01
6	A	3145	3045	14.02
7	A	3089	2991	9.29
8	A	3031	2935	3.38
9	A	1735	1680	168.77
10	A	1638	1586	22.20
11	A	1620	1569	10.09
12	A	1525	1476	0.65
13	A	1490	1443	8.66
14	A	1483	1436	17.12
15	A	1479	1432	10.89
16	A	1390	1346	42.81
17	A	1359	1316	2.63
18	A	1342	1299	6.78
19	A	1277	1236	172.42
20	A	1198	1160	17.54
21	A	1182	1145	0.52
22	A	1105	1070	6.24
23	A	1090	1056	0.67
24	A	1045	1012	4.70
25	A	1045	1012	0.30
26	A	1019	986	0.20
27	A	1017	984	0.80
28	A	1001	970	0.15
29	A	954	923	2.03
30	A	953	923	35.96
31	A	869	842	0.18
32	A	778	754	33.16
33	A	736	712	0.72
34	A	708	686	33.64
35	A	621	601	0.70
36	A	597	578	10.38
37	A	586	567	25.20
38	A	459	445	0.63
39	A	426	412	0.24
40	A	409	396	0.01
41	A	358	346	0.88
42	A	211	204	4.92
43	A	163	158	0.15
44	A	151	146	0.00
45	A	64	62	3.38

Unscaled Zero Point Vibrational Energy (zpe) 30118.5 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 29163.8 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 TPSSh/cc-pVTZ

A	B	C
0.12340	0.04068	0.03077

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.484	0.863	0.686
C2	1.707	-0.149	-0.124
C3	0.209	-0.055	-0.051
O4	2.250	-1.036	-0.752
C5	-0.449	1.150	-0.311
C6	-0.540	-1.192	0.256
C7	-1.838	1.212	-0.276
C8	-1.927	-1.120	0.319
C9	-2.578	0.080	0.050
H10	3.557	0.709	0.569
H11	2.229	1.882	0.380
H12	2.216	0.777	1.743
H13	0.123	2.035	-0.564
H14	-0.031	-2.130	0.440
H15	-2.342	2.146	-0.497
H16	-2.502	-2.005	0.568
H17	-3.659	0.133	0.090

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5107	2.5620	2.3933	3.1111	3.6817	4.4414	4.8507	5.1616	1.0898	1.0941	1.0940	2.9171	3.9177	5.1323	5.7531	6.2156
C2	1.5107		1.5034	1.2152	2.5238	2.5067	3.8002	3.7882	4.2948	2.1533	2.1564	2.1445	2.7333	2.6959	4.6691	4.6519	5.3783
C3	2.5620	1.5034		2.3711	1.3970	1.3955	2.4173	2.4152	2.7915	3.4899	2.8322	2.8173	2.1538	2.1461	3.3982	3.3956	3.8750
O4	2.3933	1.2152	2.3711		3.5008	2.9708	4.6894	4.3134	5.0197	2.5492	3.1300	3.0841	3.7401	2.7970	5.5924	5.0262	6.0824
C5	3.1111	2.5238	1.3970	3.5008		2.4113	1.3907	2.7815	2.4099	4.1249	2.8612	3.3848	1.0839	3.3911	2.1474	3.8651	3.3917
C6	3.6817	2.5067	1.3955	2.9708	2.4113		2.7834	1.3905	2.4111	4.5274	4.1395	3.6988	3.3951	1.0834	3.8670	2.1462	3.3930
C7	4.4414	3.8002	2.4173	4.6894	1.3907	2.7834		2.4089	1.3913	5.4835	4.1737	4.5491	2.1461	3.8665	1.0837	3.3915	2.1490
C8	4.8507	3.7882	2.4152	4.3134	2.7815	1.3905	2.4089		1.3917	5.7866	5.1279	4.7738	3.8654	2.1520	3.3916	1.0837	2.1500
C9	5.1616	4.2948	2.7915	5.0197	2.4099	2.4111	1.3913	1.3917		6.1887	5.1444	5.1312	3.3905	3.3949	2.1495	2.1496	1.0835
H10	1.0898	2.1533	3.4899	2.5492	4.1249	4.5274	5.4835	5.7866	6.1887		1.7816	1.7834	3.8511	4.5774	6.1645	6.6386	7.2551
H11	1.0941	2.1564	2.8322	3.1300	2.8612	4.1395	4.1737	5.1279	5.1444	1.7816		1.7547	2.3129	4.6059	4.6625	6.1259	6.1500
H12	1.0940	2.1445	2.8173	3.0841	3.3848	3.6988	4.5491	4.7738	5.1312	1.7834	1.7547		3.3589	3.8983	5.2599	5.6009	6.1371
H13	2.9171	2.7333	2.1538	3.7401	1.0839	3.3951	2.1461	3.8654	3.3905	3.8511	2.3129	3.3589		4.2876	2.4690	4.9490	4.2844
H14	3.9177	2.6959	2.1461	2.7970	3.3911	1.0834	3.8665	2.1520	3.3949	4.5774	4.6059	3.8983	4.2876		4.9501	2.4773	4.2906
H15	5.1323	4.6691	3.3982	5.5924	2.1474	3.8670	1.0837	3.3916	2.1495	6.1645	4.6625	5.2599	2.4690	4.9501		4.2876	2.4760
H16	5.7531	4.6519	3.3956	5.0262	3.8651	2.1462	3.3915	1.0837	2.1496	6.6386	6.1259	5.6009	4.9490	2.4773	4.2876		2.4773
H17	6.2156	5.3783	3.8750	6.0824	3.3917	3.3930	2.1490	2.1500	1.0835	7.2551	6.1500	6.1371	4.2844	4.2906	2.4760	2.4773

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.424	C1	C2	O4	122.428
C2	C1	H10	110.756	C2	C1	H11	110.741
C2	C1	H12	109.797	C2	C3	C5	120.908
C2	C3	C6	119.654	C3	C2	O4	121.053
C3	C5	C7	120.255	C3	C5	H13	119.965
C3	C6	C8	120.206	C3	C6	H14	119.412
C5	C3	C6	119.426	C5	C7	C9	120.050
C5	C7	H15	119.900	C6	C8	C9	120.140
C6	C8	H16	119.816	C7	C5	H13	119.764
C7	C9	C8	119.898	C7	C9	H17	120.018
C8	C6	H14	120.382	C8	C9	H17	120.083
C9	C7	H15	120.049	C9	C8	H16	120.040
H10	C1	H11	109.333	H10	C1	H12	109.496
H11	C1	H12	106.624

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.226
2	C	0.251
3	C	-0.031
4	O	-0.296
5	C	-0.081
6	C	-0.063
7	C	-0.096
8	C	-0.091
9	C	-0.076
10	H	0.089
11	H	0.081
12	H	0.081
13	H	0.077
14	H	0.100
15	H	0.091
16	H	0.095
17	H	0.096

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

	x	y	z	Total
	-1.883	2.381	-0.001	3.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	18.710	-0.044	-0.000
y	-0.044	14.856	0.001
z	-0.000	0.001	7.337

<r²> (average value of r²) Å²

<r²>	344.652
(<r²>)^1/2	18.565

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-385.050245
Energy at 298.15K	-385.058520
HF Energy	-385.050245
Nuclear repulsion energy	401.750025

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3092	10.17
2	A'	3188	3087	14.46
3	A'	3179	3078	19.03
4	A'	3169	3069	7.12
5	A'	3159	3059	0.06
6	A'	3143	3043	14.00
7	A'	3029	2933	3.36
8	A'	1735	1680	168.53
9	A'	1637	1585	22.53
10	A'	1620	1569	9.64
11	A'	1523	1475	0.50
12	A'	1482	1435	17.01
13	A'	1477	1430	10.84
14	A'	1387	1343	43.72
15	A'	1359	1316	2.61
16	A'	1343	1300	5.86
17	A'	1277	1236	173.72
18	A'	1198	1160	16.91
19	A'	1182	1144	0.47
20	A'	1104	1069	6.05
21	A'	1090	1055	0.95
22	A'	1045	1012	4.70
23	A'	1017	984	0.71
24	A'	953	923	35.99
25	A'	735	712	0.72
26	A'	621	601	0.69
27	A'	585	566	25.30
28	A'	459	444	0.60
29	A'	357	345	0.91
30	A'	207	200	4.75
31	A"	3087	2989	9.26
32	A"	1489	1442	8.65
33	A"	1044	1011	0.29
34	A"	1019	987	0.19
35	A"	1002	970	0.14
36	A"	954	924	2.03
37	A"	870	843	0.17
38	A"	779	754	34.07
39	A"	708	686	32.95
40	A"	596	577	10.29
41	A"	425	411	0.23
42	A"	410	397	0.01
43	A"	153	148	0.10
44	A"	151	146	0.02
45	A"	61	59	3.38

Unscaled Zero Point Vibrational Energy (zpe) 30097.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 29143.8 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 TPSSh/cc-pVTZ

A	B	C
0.12341	0.04067	0.03077

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	2.154	0.000
C2	0.271	1.689	0.000
C3	0.000	0.212	0.000
O4	-0.642	2.489	0.000
C5	1.023	-0.741	0.000
C6	-1.332	-0.216	0.000
C7	0.721	-2.099	0.000
C8	-1.634	-1.571	0.000
C9	-0.608	-2.515	0.000
H10	1.730	3.241	0.000
H11	2.247	1.782	0.881
H12	2.247	1.782	-0.881
H13	2.060	-0.428	0.000
H14	-2.114	0.533	0.000
H15	1.520	-2.831	0.000
H16	-2.668	-1.894	0.000
H17	-0.844	-3.573	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5191	2.5925	2.3829	2.9766	3.8622	4.3685	5.0106	5.2161	1.0877	1.0930	1.0930	2.6043	4.1599	4.9885	5.9686	6.2737
C2	1.5191		1.5015	1.2140	2.5428	2.4899	3.8146	3.7756	4.2950	2.1306	2.1650	2.1650	2.7712	2.6502	4.6888	4.6347	5.3788
C3	2.5925	1.5015		2.3655	1.3977	1.3990	2.4211	2.4183	2.7941	3.4888	2.8792	2.8792	2.1573	2.1378	3.4013	3.3995	3.8781
O4	2.3829	1.2140	2.3655		3.6331	2.7917	4.7861	4.1791	5.0042	2.4885	3.1014	3.1014	3.9758	2.4477	5.7420	4.8290	6.0654
C5	2.9766	2.5428	1.3977	3.6331		2.4125	1.3921	2.7837	2.4100	4.0443	2.9390	2.9390	1.0834	3.3853	2.1485	3.8674	3.3924
C6	3.8622	2.4899	1.3990	2.7917	2.4125		2.7855	1.3878	2.4106	4.6187	4.1925	4.1925	3.3987	1.0829	3.8691	2.1453	3.3924
C7	4.3685	3.8146	2.4211	4.7861	1.3921	2.7855		2.4133	1.3917	5.4355	4.2628	4.2628	2.1422	3.8682	1.0836	3.3951	2.1492
C8	5.0106	3.7756	2.4183	4.1791	2.7837	1.3878	2.4133		1.3951	5.8717	5.2038	5.2038	3.8671	2.1578	3.3966	1.0836	2.1529
C9	5.2161	4.2950	2.7941	5.0042	2.4100	2.4106	1.3917	1.3951		6.2134	5.2337	5.2337	3.3874	3.4003	2.1508	2.1523	1.0840
H10	1.0877	2.1306	3.4888	2.4885	4.0443	4.6187	5.4355	5.8717	6.2134		1.7813	1.7813	3.6841	4.7022	6.0759	6.7620	7.2846
H11	1.0930	2.1650	2.8792	3.1014	2.9390	4.1925	4.2628	5.2038	5.2337	1.7813		1.7622	2.3864	4.6205	4.7521	6.2009	6.2456
H12	1.0930	2.1650	2.8792	3.1014	2.9390	4.1925	4.2628	5.2038	5.2337	1.7813	1.7622		2.3864	4.6205	4.7521	6.2009	6.2456
H13	2.6043	2.7712	2.1573	3.9758	1.0834	3.3987	2.1422	3.8671	3.3874	3.6841	2.3864	2.3864		4.2830	2.4629	4.9507	4.2809
H14	4.1599	2.6502	2.1378	2.4477	3.3853	1.0829	3.8682	2.1578	3.4003	4.7022	4.6205	4.6205	4.2830		4.9517	2.4901	4.2983
H15	4.9885	4.6888	3.4013	5.7420	2.1485	3.8691	1.0836	3.3966	2.1508	6.0759	4.7521	4.7521	2.4629	4.9517		4.2918	2.4776
H16	5.9686	4.6347	3.3995	4.8290	3.8674	2.1453	3.3951	1.0836	2.1523	6.7620	6.2009	6.2009	4.9507	2.4901	4.2918		2.4795
H17	6.2737	5.3788	3.8781	6.0654	3.3924	3.3924	2.1492	2.1529	1.0840	7.2846	6.2456	6.2456	4.2809	4.2983	2.4776	2.4795

picture of acetophenone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.245	C1	C2	O4	120.944
C2	C1	H10	108.500	C2	C1	H11	110.904
C2	C1	H12	110.904	C2	C3	C5	122.542
C2	C3	C6	118.237	C3	C2	O4	120.811
C3	C5	C7	120.412	C3	C5	H13	120.268
C3	C6	C8	120.400	C3	C6	H14	118.388
C5	C3	C6	119.221	C5	C7	C9	119.935
C5	C7	H15	119.906	C6	C8	C9	120.040
C6	C8	H16	119.957	C7	C5	H13	119.320
C7	C9	C8	119.991	C7	C9	H17	119.972
C8	C6	H14	121.212	C8	C9	H17	120.037
C9	C7	H15	120.158	C9	C8	H16	120.003
H10	C1	H11	109.538	H10	C1	H12	109.538
H11	C1	H12	107.441

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.226
2	C	0.251
3	C	-0.030
4	O	-0.296
5	C	-0.081
6	C	-0.063
7	C	-0.097
8	C	-0.091
9	C	-0.076
10	H	0.089
11	H	0.081
12	H	0.081
13	H	0.078
14	H	0.100
15	H	0.091
16	H	0.095
17	H	0.096

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

	x	y	z	Total
	1.796	-2.443	0.000	3.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	15.106	0.952	0.000
y	0.952	18.457	0.000
z	0.000	0.000	7.339

<r²> (average value of r²) Å²

<r²>	344.669
(<r²>)^1/2	18.565

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₃COC₆H₅ (acetophenone)