CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-381.217102
Energy at 298.15K	-381.225474
HF Energy	-380.333097
Nuclear repulsion energy	397.481323

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3058	6.11
2	A'	3173	3050	11.19
3	A'	3163	3040	18.18
4	A'	3152	3029	5.95
5	A'	3142	3020	0.02
6	A'	3132	3010	11.92
7	A'	3036	2918	1.98
8	A'	1678	1613	52.52
9	A'	1616	1553	5.71
10	A'	1595	1532	6.40
11	A'	1545	1485	14.60
12	A'	1535	1475	3.35
13	A'	1493	1435	13.56
14	A'	1449	1393	26.49
15	A'	1382	1328	5.94
16	A'	1266	1217	0.82
17	A'	1261	1212	135.08
18	A'	1236	1187	21.37
19	A'	1182	1136	1.76
20	A'	1117	1073	4.55
21	A'	1107	1064	1.47
22	A'	1052	1011	5.47
23	A'	1019	979	0.25
24	A'	954	917	29.17
25	A'	738	709	0.16
26	A'	653	628	0.47
27	A'	583	560	21.21
28	A'	467	449	0.32
29	A'	368	353	1.30
30	A'	223	215	4.85
31	A"	3098	2977	8.38
32	A"	1561	1500	10.56
33	A"	1096	1053	2.20
34	A"	966	928	1.01
35	A"	948	911	0.23
36	A"	916	880	1.81
37	A"	856	823	0.38
38	A"	766	736	42.29
39	A"	694	667	38.66
40	A"	613	589	11.57
41	A"	425	409	0.71
42	A"	415	399	0.00
43	A"	200	192	0.39
44	A"	157	151	0.02
45	A"	75	72	2.62

Unscaled Zero Point Vibrational Energy (zpe) 30140.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 28967.5 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 QCISD/3-21G*

A	B	C
0.12003	0.03999	0.03017

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.547	2.313	0.000
C2	0.131	1.717	0.000
C3	0.000	0.209	0.000
O4	-0.886	2.443	0.000
C5	1.105	-0.664	0.000
C6	-1.307	-0.321	0.000
C7	0.902	-2.057	0.000
C8	-1.511	-1.707	0.000
C9	-0.404	-2.580	0.000
H10	1.455	3.405	0.000
H11	2.101	1.990	0.893
H12	2.101	1.990	-0.893
H13	2.121	-0.271	0.000
H14	-2.142	0.378	0.000
H15	1.759	-2.730	0.000
H16	-2.524	-2.110	0.000
H17	-0.559	-3.659	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5355	2.6108	2.4361	3.0093	3.8828	4.4170	5.0512	5.2675	1.0961	1.0995	1.0995	2.6466	4.1658	5.0471	6.0110	6.3321
C2	1.5355		1.5138	1.2496	2.5726	2.4943	3.8523	3.7986	4.3309	2.1443	2.1798	2.1798	2.8128	2.6391	4.7359	4.6585	5.4207
C3	2.6108	1.5138		2.4031	1.4081	1.4100	2.4392	2.4410	2.8187	3.5110	2.8954	2.8954	2.1746	2.1489	3.4255	3.4279	3.9087
O4	2.4361	1.2496	2.4031		3.6900	2.7958	4.8423	4.1977	5.0465	2.5302	3.1503	3.1503	4.0505	2.4178	5.8101	4.8391	6.1112
C5	3.0093	2.5726	1.4081	3.6900		2.4355	1.4078	2.8164	2.4390	4.0838	2.9722	2.9722	1.0896	3.4099	2.1672	3.9061	3.4261
C6	3.8828	2.4943	1.4100	2.7958	2.4355		2.8092	1.4020	2.4331	4.6372	4.2130	4.2130	3.4278	1.0891	3.8991	2.1643	3.4213
C7	4.4170	3.8523	2.4392	4.8423	1.4078	2.8092		2.4382	1.4068	5.4898	4.3145	4.3145	2.1625	3.8980	1.0899	3.4261	2.1678
C8	5.0512	3.7986	2.4410	4.1977	2.8164	1.4020	2.4382		1.4097	5.9105	5.2459	5.2459	3.9059	2.1787	3.4264	1.0898	2.1717
C9	5.2675	4.3309	2.8187	5.0465	2.4390	2.4331	1.4068	1.4097		6.2671	5.2879	5.2879	3.4218	3.4308	2.1684	2.1713	1.0900
H10	1.0961	2.1443	3.5110	2.5302	4.0838	4.6372	5.4898	5.9105	6.2671		1.7937	1.7937	3.7357	4.7013	6.1423	6.8003	7.3453
H11	1.0995	2.1798	2.8954	3.1503	2.9722	4.2130	4.3145	5.2459	5.2879	1.7937		1.7862	2.4311	4.6265	4.8159	6.2450	6.3076
H12	1.0995	2.1798	2.8954	3.1503	2.9722	4.2130	4.3145	5.2459	5.2879	1.7937	1.7862		2.4311	4.6265	4.8159	6.2450	6.3076
H13	2.6466	2.8128	2.1746	4.0505	1.0896	3.4278	2.1625	3.9059	3.4218	3.7357	2.4311	2.4311		4.3122	2.4855	4.9957	4.3197
H14	4.1658	2.6391	2.1489	2.4178	3.4099	1.0891	3.8980	2.1787	3.4308	4.7013	4.6265	4.6265	4.3122		4.9878	2.5169	4.3364
H15	5.0471	4.7359	3.4255	5.8101	2.1672	3.8991	1.0899	3.4264	2.1684	6.1423	4.8159	4.8159	2.4855	4.9878		4.3276	2.4970
H16	6.0110	4.6585	3.4279	4.8391	3.9061	2.1643	3.4261	1.0898	2.1713	6.8003	6.2450	6.2450	4.9957	2.5169	4.3276		2.5025
H17	6.3321	5.4207	3.9087	6.1112	3.4261	3.4213	2.1678	2.1717	1.0900	7.3453	6.3076	6.3076	4.3197	4.3364	2.4970	2.5025

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.788	C1	C2	O4	121.681
C2	C1	H10	107.983	C2	C1	H11	110.545
C2	C1	H12	110.545	C2	C3	C5	123.350
C2	C3	C6	117.059	C3	C2	O4	120.531
C3	C5	C7	120.045	C3	C5	H13	120.529
C3	C6	C8	120.475	C3	C6	H14	118.039
C5	C3	C6	119.590	C5	C7	C9	120.119
C5	C7	H15	119.846	C6	C8	C9	119.851
C6	C8	H16	120.075	C7	C5	H13	119.426
C7	C9	C8	119.920	C7	C9	H17	119.976
C8	C6	H14	121.485	C8	C9	H17	120.104
C9	C7	H15	120.036	C9	C8	H16	120.074
H10	C1	H11	109.560	H10	C1	H12	109.560
H11	C1	H12	108.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)