CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-307.764387
Energy at 298.15K	-307.774805
HF Energy	-307.055589
Nuclear repulsion energy	337.823070

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3059	14.01
2	A'	3190	3034	2.92
3	A'	3171	3016	7.97
4	A'	3157	3003	34.52
5	A'	3082	2932	21.88
6	A'	3079	2929	21.24
7	A'	1608	1530	3.74
8	A'	1602	1524	2.23
9	A'	1580	1503	2.44
10	A'	1539	1464	12.00
11	A'	1488	1416	2.81
12	A'	1397	1329	1.06
13	A'	1250	1189	0.01
14	A'	1232	1172	0.53
15	A'	1121	1066	12.52
16	A'	1059	1008	1.59
17	A'	1025	975	0.45
18	A'	965	918	0.52
19	A'	924	879	0.09
20	A'	877	834	0.40
21	A'	783	744	1.23
22	A'	743	707	57.95
23	A'	684	651	19.87
24	A'	572	544	7.07
25	A'	503	479	6.91
26	A'	314	299	0.25
27	A'	133	126	0.89
28	A"	3200	3044	26.10
29	A"	3171	3017	11.50
30	A"	3165	3011	17.40
31	A"	3122	2970	5.95
32	A"	1600	1522	8.24
33	A"	1590	1513	0.83
34	A"	1503	1430	8.46
35	A"	1411	1342	0.92
36	A"	1350	1285	0.08
37	A"	1308	1244	0.19
38	A"	1240	1179	0.11
39	A"	1155	1099	1.02
40	A"	1074	1021	2.83
41	A"	919	874	0.00
42	A"	841	800	0.05
43	A"	813	773	0.87
44	A"	658	626	0.05
45	A"	413	393	0.00
46	A"	366	348	0.11
47	A"	235	223	0.02
48	A"	48	46	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34736.1 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 33044.5 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 MP2/3-21G*

A	B	C
0.14760	0.04852	0.04027

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	0.505	0.000
C2	-0.247	-0.214	1.213
C3	-0.247	-1.620	1.216
C4	-0.246	-2.327	0.000
C5	-0.247	-1.620	-1.216
C6	-0.247	-0.214	-1.213
C7	-0.186	2.030	0.000
C8	1.291	2.518	0.000
H9	-0.254	0.330	2.156
H10	-0.250	-2.160	2.160
H11	-0.248	-3.414	0.000
H12	-0.250	-2.160	-2.160
H13	-0.254	0.330	-2.156
H14	-0.704	2.419	-0.886
H15	-0.704	2.419	0.886
H16	1.807	2.138	0.888
H17	1.807	2.138	-0.888
H18	1.344	3.612	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4098	2.4483	2.8321	2.4483	1.4098	1.5266	2.5366	2.1635	3.4302	3.9190	3.4302	2.1635	2.1565	2.1565	2.7741	2.7741	3.4935
C2	1.4098		1.4059	2.4363	2.8062	2.4253	2.5516	3.3617	1.0893	2.1642	3.4220	3.8934	3.4127	3.3975	2.6919	3.1395	3.7634	4.3179
C3	2.4483	1.4059		1.4067	2.4320	2.8062	3.8478	4.5790	2.1647	1.0872	2.1673	3.4185	3.8955	4.5756	4.0777	4.2951	4.7714	5.6026
C4	2.8321	2.4363	1.4067		1.4067	2.4363	4.3576	5.0829	3.4219	2.1660	1.0869	2.1660	3.4219	4.8494	4.8494	4.9936	4.9936	6.1486
C5	2.4483	2.8062	2.4320	1.4067		1.4059	3.8478	4.5790	3.8955	3.4185	2.1673	1.0872	2.1647	4.0777	4.5756	4.7714	4.2951	5.6026
C6	1.4098	2.4253	2.8062	2.4363	1.4059		2.5516	3.3617	3.4127	3.8934	3.4220	2.1642	1.0893	2.6919	3.3975	3.7634	3.1395	4.3179
C7	1.5266	2.5516	3.8478	4.3576	3.8478	2.5516		1.5553	2.7470	4.7144	5.4445	4.7144	2.7470	1.0975	1.0975	2.1842	2.1842	2.2008
C8	2.5366	3.3617	4.5790	5.0829	4.5790	3.3617	1.5553		3.4387	5.3780	6.1282	5.3780	3.4387	2.1853	2.1853	1.0950	1.0950	1.0958
H9	2.1635	1.0893	2.1647	3.4219	3.8955	3.4127	2.7470	3.4387		2.4899	4.3205	4.9827	4.3129	3.7177	2.4860	3.0207	4.0967	4.2401
H10	3.4302	2.1642	1.0872	2.1660	3.4185	3.8934	4.7144	5.3780	2.4899		2.4972	4.3192	4.9827	5.5177	4.7742	4.9316	5.6560	6.3661
H11	3.9190	3.4220	2.1673	1.0869	2.1673	3.4220	5.4445	6.1282	4.3205	2.4972		2.4972	4.3205	5.9171	5.9171	5.9859	5.9859	7.2045
H12	3.4302	3.8934	3.4185	2.1660	1.0872	2.1642	4.7144	5.3780	4.9827	4.3192	2.4972		2.4899	4.7742	5.5177	5.6560	4.9316	6.3661
H13	2.1635	3.4127	3.8955	3.4219	2.1647	1.0893	2.7470	3.4387	4.3129	4.9827	4.3205	2.4899		2.4860	3.7177	4.0967	3.0207	4.2401
H14	2.1565	3.3975	4.5756	4.8494	4.0777	2.6919	1.0975	2.1853	3.7177	5.5177	5.9171	4.7742	2.4860		1.7716	3.0872	2.5269	2.5307
H15	2.1565	2.6919	4.0777	4.8494	4.5756	3.3975	1.0975	2.1853	2.4860	4.7742	5.9171	5.5177	3.7177	1.7716		2.5269	3.0872	2.5307
H16	2.7741	3.1395	4.2951	4.9936	4.7714	3.7634	2.1842	1.0950	3.0207	4.9316	5.9859	5.6560	4.0967	3.0872	2.5269		1.7756	1.7826
H17	2.7741	3.7634	4.7714	4.9936	4.2951	3.1395	2.1842	1.0950	4.0967	5.6560	5.9859	4.9316	3.0207	2.5269	3.0872	1.7756		1.7826
H18	3.4935	4.3179	5.6026	6.1486	5.6026	4.3179	2.2008	1.0958	4.2401	6.3661	7.2045	6.3661	4.2401	2.5307	2.5307	1.7826	1.7826

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.803	C1	C2	H9	119.378
C1	C6	C5	120.803	C1	C6	H13	119.378
C1	C7	C8	110.785	C1	C7	H14	109.451
C1	C7	H15	109.451	C2	C1	C6	118.667
C2	C1	C7	120.623	C2	C3	C4	120.043
C2	C3	H10	119.925	C3	C2	H9	119.816
C3	C4	C5	119.640	C3	C4	H11	120.180
C4	C3	H10	120.033	C4	C5	C6	120.043
C4	C5	H12	120.033	C5	C4	H11	120.180
C5	C6	H13	119.816	C6	C1	C7	120.623
C6	C5	H12	119.925	C7	C8	H16	109.785
C7	C8	H17	109.785	C7	C8	H18	111.038
C8	C7	H14	109.730	C8	C7	H15	109.730
H14	C7	H15	107.635	H16	C8	H17	108.352
H16	C8	H18	108.913	H17	C8	H18	108.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/3-21G*

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 C6H5CH2CH3 (Ethylbenzene)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)