CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-310.930249
Energy at 298.15K	-310.940565
HF Energy	-310.930249
Nuclear repulsion energy	339.645114

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3082	21.54
2	A'	3170	3059	6.40
3	A'	3154	3043	12.15
4	A'	3105	2996	46.15
5	A'	3030	2924	34.96
6	A'	3027	2921	33.02
7	A'	1641	1584	4.81
8	A'	1527	1473	10.24
9	A'	1518	1465	1.27
10	A'	1496	1443	0.70
11	A'	1408	1359	1.38
12	A'	1346	1299	3.78
13	A'	1222	1179	0.76
14	A'	1201	1159	0.18
15	A'	1079	1041	7.17
16	A'	1049	1013	2.23
17	A'	1009	973	0.17
18	A'	990	955	0.14
19	A'	970	936	1.65
20	A'	921	888	1.09
21	A'	780	753	13.88
22	A'	764	737	13.53
23	A'	717	692	21.99
24	A'	556	537	5.08
25	A'	493	476	2.98
26	A'	304	293	0.29
27	A'	133	128	0.46
28	A"	3179	3068	44.84
29	A"	3154	3044	8.30
30	A"	3111	3002	34.51
31	A"	3065	2958	9.83
32	A"	1621	1565	0.64
33	A"	1507	1455	6.09
34	A"	1481	1429	5.74
35	A"	1355	1308	0.55
36	A"	1350	1303	0.21
37	A"	1273	1228	0.02
38	A"	1177	1136	0.03
39	A"	1117	1078	2.46
40	A"	1051	1014	1.84
41	A"	959	925	0.00
42	A"	866	835	0.01
43	A"	780	753	0.52
44	A"	620	599	0.03
45	A"	409	394	0.00
46	A"	343	331	0.05
47	A"	217	210	0.00
48	A"	34	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34235.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33037.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.15138	0.04864	0.04037

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.491	0.000
C2	-0.234	-0.226	1.202
C3	-0.234	-1.621	1.205
C4	-0.233	-2.325	0.000
C5	-0.234	-1.621	-1.205
C6	-0.234	-0.226	-1.202
C7	-0.196	2.006	0.000
C8	1.239	2.562	0.000
H9	-0.240	0.314	2.146
H10	-0.239	-2.159	2.149
H11	-0.237	-3.410	0.000
H12	-0.239	-2.159	-2.149
H13	-0.240	0.314	-2.146
H14	-0.730	2.383	-0.880
H15	-0.730	2.383	0.880
H16	1.789	2.223	0.884
H17	1.789	2.223	-0.884
H18	1.233	3.657	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		1.4004	2.4324	2.8161	2.4324	1.4004	1.5145	2.5401	2.1532	3.4122	3.9018	3.4122	2.1532	2.1449	2.1449	2.8044	2.8044	3.4883
C2	1.4004		1.3950	2.4184	2.7825	2.4049	2.5355	3.3748	1.0874	2.1519	3.4034	3.8688	3.3917	3.3753	2.6760	3.1923	3.8003	4.3218
C3	2.4324	1.3950		1.3953	2.4102	2.7825	3.8221	4.5957	2.1522	1.0863	2.1570	3.3971	3.8698	4.5421	4.0484	4.3555	4.8199	5.6093
C4	2.8161	2.4184	1.3953		1.3953	2.4184	4.3303	5.1034	3.4013	2.1556	1.0857	2.1556	3.4013	4.8152	4.8152	5.0545	5.0545	6.1587
C5	2.4324	2.7825	2.4102	1.3953		1.3950	3.8221	4.5957	3.8698	3.3971	2.1570	1.0863	2.1522	4.0484	4.5421	4.8199	4.3555	5.6093
C6	1.4004	2.4049	2.7825	2.4184	1.3950		2.5355	3.3748	3.3917	3.8688	3.4034	2.1519	1.0874	2.6760	3.3753	3.8003	3.1923	4.3218
C7	1.5145	2.5355	3.8221	4.3303	3.8221	2.5355		1.5392	2.7326	4.6864	5.4161	4.6864	2.7326	1.0963	1.0963	2.1838	2.1838	2.1839
C8	2.5401	3.3748	4.5957	5.1034	4.5957	3.3748	1.5392		3.4415	5.3934	6.1519	5.3934	3.4415	2.1641	2.1641	1.0949	1.0949	1.0951
H9	2.1532	1.0874	2.1522	3.4013	3.8698	3.3917	2.7326	3.4415		2.4731	4.2986	4.9561	4.2917	3.6981	2.4747	3.0578	4.1156	4.2365
H10	3.4122	2.1519	1.0863	2.1556	3.3971	3.8688	4.6864	5.3934	2.4731		2.4870	4.2984	4.9561	5.4815	4.7416	4.9910	5.7017	6.3725
H11	3.9018	3.4034	2.1570	1.0857	2.1570	3.4034	5.4161	6.1519	4.2986	2.4870		2.4870	4.2986	5.8808	5.8808	6.0511	6.0511	7.2186
H12	3.4122	3.8688	3.3971	2.1556	1.0863	2.1519	4.6864	5.3934	4.9561	4.2984	2.4870		2.4731	4.7416	5.4815	5.7017	4.9910	6.3725
H13	2.1532	3.3917	3.8698	3.4013	2.1522	1.0874	2.7326	3.4415	4.2917	4.9561	4.2986	2.4731		2.4747	3.6981	4.1156	3.0578	4.2365
H14	2.1449	3.3753	4.5421	4.8152	4.0484	2.6760	1.0963	2.1641	3.6981	5.4815	5.8808	4.7416	2.4747		1.7597	3.0792	2.5240	2.4999
H15	2.1449	2.6760	4.0484	4.8152	4.5421	3.3753	1.0963	2.1641	2.4747	4.7416	5.8808	5.4815	3.6981	1.7597		2.5240	3.0792	2.4999
H16	2.8044	3.1923	4.3555	5.0545	4.8199	3.8003	2.1838	1.0949	3.0578	4.9910	6.0511	5.7017	4.1156	3.0792	2.5240		1.7680	1.7742
H17	2.8044	3.8003	4.8199	5.0545	4.3555	3.1923	2.1838	1.0949	4.1156	5.7017	6.0511	4.9910	3.0578	2.5240	3.0792	1.7680		1.7742
H18	3.4883	4.3218	5.6093	6.1587	5.6093	4.3218	2.1839	1.0951	4.2365	6.3725	7.2186	6.3725	4.2365	2.4999	2.4999	1.7742	1.7742

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.947	C1	C2	H9	119.344
C1	C6	C5	120.947	C1	C6	H13	119.344
C1	C7	C8	112.567	C1	C7	H14	109.437
C1	C7	H15	109.437	C2	C1	C6	118.324
C2	C1	C7	120.830	C2	C3	C4	120.158
C2	C3	H10	119.759	C3	C2	H9	119.708
C3	C4	C5	119.467	C3	C4	H11	120.266
C4	C3	H10	120.083	C4	C5	C6	120.158
C4	C5	H12	120.083	C5	C4	H11	120.266
C5	C6	H13	119.708	C6	C1	C7	120.830
C6	C5	H12	119.759	C7	C8	H16	110.870
C7	C8	H17	110.870	C7	C8	H18	110.867
C8	C7	H14	109.241	C8	C7	H15	109.241
H14	C7	H15	106.748	H16	C8	H17	107.679
H16	C8	H18	108.217	H17	C8	H18	108.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)