CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-383.778583
Energy at 298.15K	-383.786947
HF Energy	-382.503447
Nuclear repulsion energy	398.805149

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	3.83
2	A'	3242	3102	9.53
3	A'	3232	3093	18.81
4	A'	3221	3082	7.88
5	A'	3210	3071	0.07
6	A'	3198	3059	10.26
7	A'	3077	2944	3.02
8	A'	1849	1769	127.70
9	A'	1691	1618	7.43
10	A'	1669	1597	4.85
11	A'	1547	1480	1.85
12	A'	1496	1431	17.29
13	A'	1475	1411	6.27
14	A'	1405	1344	61.97
15	A'	1349	1290	2.70
16	A'	1332	1274	11.80
17	A'	1311	1255	115.66
18	A'	1203	1151	5.19
19	A'	1175	1124	0.37
20	A'	1114	1066	6.25
21	A'	1108	1060	2.11
22	A'	1057	1012	4.74
23	A'	1017	973	0.64
24	A'	978	936	16.70
25	A'	747	715	2.01
26	A'	625	598	0.62
27	A'	600	574	27.00
28	A'	466	446	0.50
29	A'	367	352	0.85
30	A'	221	212	4.29
31	A"	3161	3024	8.43
32	A"	1483	1419	8.17
33	A"	1051	1006	1.00
34	A"	992	949	0.16
35	A"	980	938	0.09
36	A"	936	895	1.47
37	A"	871	834	0.13
38	A"	763	730	46.92
39	A"	669	640	16.63
40	A"	594	569	8.02
41	A"	426	407	0.26
42	A"	409	391	0.00
43	A"	194	186	0.15
44	A"	156	150	0.00
45	A"	59	57	2.74

Unscaled Zero Point Vibrational Energy (zpe) 30490.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29170.0 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 CCD/cc-pVDZ

A	B	C
0.12177	0.04006	0.03032

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.692	2.199	0.000
C2	0.251	1.706	0.000
C3	0.000	0.214	0.000
O4	-0.680	2.488	0.000
C5	1.044	-0.730	0.000
C6	-1.336	-0.234	0.000
C7	0.756	-2.105	0.000
C8	-1.623	-1.604	0.000
C9	-0.577	-2.544	0.000
H10	1.688	3.299	0.000
H11	2.228	1.831	0.892
H12	2.228	1.831	-0.892
H13	2.089	-0.404	0.000
H14	-2.137	0.511	0.000
H15	1.574	-2.833	0.000
H16	-2.665	-1.944	0.000
H17	-0.801	-3.616	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	2.6080	2.3892	2.9997	3.8843	4.4044	5.0452	5.2577	1.1001	1.1042	1.1042	2.6332	4.1845	5.0330	6.0121	6.3271
C2	1.5227		1.5131	1.2158	2.5622	2.5067	3.8443	3.8042	4.3302	2.1453	2.1729	2.1729	2.7985	2.6706	4.7278	4.6720	5.4257
C3	2.6080	1.5131		2.3737	1.4077	1.4095	2.4389	2.4375	2.8179	3.5166	2.8937	2.8937	2.1785	2.1579	3.4293	3.4292	3.9134
O4	2.3892	1.2158	2.3737		3.6511	2.8002	4.8122	4.1999	5.0335	2.5029	3.1123	3.1123	4.0040	2.4563	5.7787	4.8568	6.1060
C5	2.9997	2.5622	1.4077	3.6511		2.4318	1.4048	2.8071	2.4329	4.0802	2.9586	2.9586	1.0944	3.4150	2.1684	3.9026	3.4258
C6	3.8843	2.5067	1.4095	2.8002	2.4318		2.8066	1.4002	2.4320	4.6506	4.2148	4.2148	3.4296	1.0937	3.9019	2.1657	3.4249
C7	4.4044	3.8443	2.4389	4.8122	1.4048	2.8066		2.4309	1.4029	5.4837	4.2954	4.2954	2.1611	3.9001	1.0953	3.4239	2.1697
C8	5.0452	3.8042	2.4375	4.1999	2.8071	1.4002	2.4309		1.4066	5.9167	5.2372	5.2372	3.9014	2.1769	3.4252	1.0955	2.1738
C9	5.2577	4.3302	2.8179	5.0335	2.4329	2.4320	1.4029	1.4066		6.2667	5.2727	5.2727	3.4185	3.4306	2.1701	2.1722	1.0956
H10	1.1001	2.1453	3.5166	2.5029	4.0802	4.6506	5.4837	5.9167	6.2667		1.8012	1.8012	3.7247	4.7335	6.1328	6.8147	7.3498
H11	1.1042	2.1729	2.8937	3.1123	2.9586	4.2148	4.2954	5.2372	5.2727	1.8012		1.7837	2.4099	4.6471	4.7925	6.2439	6.2961
H12	1.1042	2.1729	2.8937	3.1123	2.9586	4.2148	4.2954	5.2372	5.2727	1.8012	1.7837		2.4099	4.6471	4.7925	6.2439	6.2961
H13	2.6332	2.7985	2.1785	4.0040	1.0944	3.4296	2.1611	3.9014	3.4185	3.7247	2.4099	2.4099		4.3242	2.4826	4.9969	4.3210
H14	4.1845	2.6706	2.1579	2.4563	3.4150	1.0937	3.9001	2.1769	3.4306	4.7335	4.6471	4.6471	4.3242		4.9954	2.5115	4.3385
H15	5.0330	4.7278	3.4293	5.7787	2.1684	3.9019	1.0953	3.4252	2.1701	6.1328	4.7925	4.7925	2.4826	4.9954		4.3307	2.5009
H16	6.0121	4.6720	3.4292	4.8568	3.9026	2.1657	3.4239	1.0955	2.1722	6.8147	6.2439	6.2439	4.9969	2.5115	4.3307		2.5038
H17	6.3271	5.4257	3.9134	6.1060	3.4258	3.4249	2.1697	2.1738	1.0956	7.3498	6.2961	6.2961	4.3210	4.3385	2.5009	2.5038

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.423	C1	C2	O4	121.085
C2	C1	H10	108.687	C2	C1	H11	110.605
C2	C1	H12	110.605	C2	C3	C5	122.573
C2	C3	C6	118.072	C3	C2	O4	120.492
C3	C5	C7	120.257	C3	C5	H13	120.555
C3	C6	C8	120.349	C3	C6	H14	118.548
C5	C3	C6	119.355	C5	C7	C9	120.110
C5	C7	H15	119.784	C6	C8	C9	120.106
C6	C8	H16	119.915	C7	C5	H13	119.188
C7	C9	C8	119.823	C7	C9	H17	120.049
C8	C6	H14	121.103	C8	C9	H17	120.129
C9	C7	H15	120.106	C9	C8	H16	119.978
H10	C1	H11	109.596	H10	C1	H12	109.596
H11	C1	H12	107.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CCD/cc-pVDZ

States and conformations

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All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)