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	-307.774826
HF Energy	-307.055603
Nuclear repulsion energy	337.825907

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	3070	14.02
2	A'	3190	3045	2.90
3	A'	3171	3027	7.97
4	A'	3157	3013	34.49
5	A'	3082	2942	21.88
6	A'	3079	2939	21.28
7	A'	1609	1535	3.72
8	A'	1602	1529	2.26
9	A'	1580	1508	2.44
10	A'	1539	1469	12.00
11	A'	1488	1420	2.80
12	A'	1397	1333	1.06
13	A'	1250	1193	0.01
14	A'	1233	1176	0.53
15	A'	1121	1070	12.52
16	A'	1059	1011	1.59
17	A'	1025	979	0.45
18	A'	966	922	0.52
19	A'	924	882	0.09
20	A'	877	837	0.40
21	A'	783	747	1.22
22	A'	743	709	57.92
23	A'	684	653	19.90
24	A'	572	546	7.06
25	A'	503	480	6.91
26	A'	314	300	0.25
27	A'	133	127	0.90
28	A"	3200	3055	26.11
29	A"	3171	3027	11.55
30	A"	3165	3021	17.30
31	A"	3122	2980	6.02
32	A"	1600	1527	8.24
33	A"	1590	1518	0.82
34	A"	1503	1434	8.46
35	A"	1411	1346	0.92
36	A"	1351	1289	0.08
37	A"	1308	1248	0.19
38	A"	1240	1183	0.11
39	A"	1155	1102	1.02
40	A"	1074	1025	2.83
41	A"	919	877	0.00
42	A"	841	803	0.05
43	A"	812	776	0.87
44	A"	658	628	0.05
45	A"	413	394	0.00
46	A"	365	349	0.11
47	A"	234	223	0.02
48	A"	48	46	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34736.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 33156.3 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
0.14763	0.04852	0.04026

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	-0.245	-2.327	0.000
C5	-0.247	-1.620	-1.216
C6	-0.247	-0.214	-1.213
C7	-0.187	2.030	0.000
C8	1.290	2.519	0.000
H9	-0.254	0.330	2.156
H10	-0.249	-2.160	2.160
H11	-0.247	-3.414	0.000
H12	-0.249	-2.160	-2.160
H13	-0.254	0.330	-2.156
H14	-0.706	2.418	-0.886
H15	-0.706	2.418	0.886
H16	1.806	2.140	0.888
H17	1.806	2.140	-0.888
H18	1.341	3.614	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	2.4482	2.8320	2.4482	1.4098	1.5265	2.5369	2.1635	3.4301	3.9189	3.4301	2.1635	2.1563	2.1563	2.7747	2.7747	3.4935
C2	1.4098		1.4059	2.4362	2.8061	2.4252	2.5515	3.3619	1.0893	2.1641	3.4219	3.8933	3.4126	3.3972	2.6916	3.1403	3.7640	4.3180
C3	2.4482	1.4059		1.4066	2.4319	2.8061	3.8476	4.5796	2.1646	1.0872	2.1673	3.4185	3.8954	4.5752	4.0773	4.2963	4.7725	5.6030
C4	2.8320	2.4362	1.4066		1.4066	2.4362	4.3575	5.0836	3.4218	2.1660	1.0869	2.1660	3.4218	4.8489	4.8489	4.9949	4.9949	6.1490
C5	2.4482	2.8061	2.4319	1.4066		1.4059	3.8476	4.5796	3.8954	3.4185	2.1673	1.0872	2.1646	4.0773	4.5752	4.7725	4.2963	5.6030
C6	1.4098	2.4252	2.8061	2.4362	1.4059		2.5515	3.3619	3.4126	3.8933	3.4219	2.1641	1.0893	2.6916	3.3972	3.7640	3.1403	4.3180
C7	1.5265	2.5515	3.8476	4.3575	3.8476	2.5515		1.5552	2.7469	4.7142	5.4443	4.7142	2.7469	1.0975	1.0975	2.1843	2.1843	2.2005
C8	2.5369	3.3619	4.5796	5.0836	4.5796	3.3619	1.5552		3.4389	5.3785	6.1291	5.3785	3.4389	2.1854	2.1854	1.0949	1.0949	1.0958
H9	2.1635	1.0893	2.1646	3.4218	3.8954	3.4126	2.7469	3.4389		2.4897	4.3203	4.9826	4.3128	3.7175	2.4859	3.0213	4.0971	4.2401
H10	3.4301	2.1641	1.0872	2.1660	3.4185	3.8933	4.7142	5.3785	2.4897		2.4972	4.3191	4.9826	5.5172	4.7737	4.9327	5.6569	6.3664
H11	3.9189	3.4219	2.1673	1.0869	2.1673	3.4219	5.4443	6.1291	4.3203	2.4972		2.4972	4.3203	5.9166	5.9166	5.9874	5.9874	7.2051
H12	3.4301	3.8933	3.4185	2.1660	1.0872	2.1641	4.7142	5.3785	4.9826	4.3191	2.4972		2.4897	4.7737	5.5172	5.6569	4.9327	6.3664
H13	2.1635	3.4126	3.8954	3.4218	2.1646	1.0893	2.7469	3.4389	4.3128	4.9826	4.3203	2.4897		2.4859	3.7175	4.0971	3.0213	4.2401
H14	2.1563	3.3972	4.5752	4.8489	4.0773	2.6916	1.0975	2.1854	3.7175	5.5172	5.9166	4.7737	2.4859		1.7715	3.0873	2.5270	2.5305
H15	2.1563	2.6916	4.0773	4.8489	4.5752	3.3972	1.0975	2.1854	2.4859	4.7737	5.9166	5.5172	3.7175	1.7715		2.5270	3.0873	2.5305
H16	2.7747	3.1403	4.2963	4.9949	4.7725	3.7640	2.1843	1.0949	3.0213	4.9327	5.9874	5.6569	4.0971	3.0873	2.5270		1.7756	1.7825
H17	2.7747	3.7640	4.7725	4.9949	4.2963	3.1403	2.1843	1.0949	4.0971	5.6569	5.9874	4.9327	3.0213	2.5270	3.0873	1.7756		1.7825
H18	3.4935	4.3180	5.6030	6.1490	5.6030	4.3180	2.2005	1.0958	4.2401	6.3664	7.2051	6.3664	4.2401	2.5305	2.5305	1.7825	1.7825

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.804	C1	C2	H9	119.382
C1	C6	C5	120.804	C1	C6	H13	119.382
C1	C7	C8	110.810	C1	C7	H14	109.438
C1	C7	H15	109.438	C2	C1	C6	118.666
C2	C1	C7	120.623	C2	C3	C4	120.042
C2	C3	H10	119.921	C3	C2	H9	119.812
C3	C4	C5	119.641	C3	C4	H11	120.179
C4	C3	H10	120.036	C4	C5	C6	120.042
C4	C5	H12	120.036	C5	C4	H11	120.179
C5	C6	H13	119.812	C6	C1	C7	120.623
C6	C5	H12	119.921	C7	C8	H16	109.798
C7	C8	H17	109.798	C7	C8	H18	111.026
C8	C7	H14	109.734	C8	C7	H15	109.734
H14	C7	H15	107.627	H16	C8	H17	108.351
H16	C8	H18	108.908	H17	C8	H18	108.908

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)