CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-309.855394
Energy at 298.15K	-309.865685
HF Energy	-308.772739
Nuclear repulsion energy	339.398060

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3064	19.44
2	A'	3195	3043	5.42
3	A'	3179	3028	10.29
4	A'	3139	2989	42.42
5	A'	3063	2917	23.96
6	A'	3060	2914	32.40
7	A'	1702	1621	4.09
8	A'	1569	1494	12.29
9	A'	1557	1482	2.61
10	A'	1541	1467	0.39
11	A'	1460	1390	1.92
12	A'	1400	1334	3.50
13	A'	1257	1197	0.15
14	A'	1232	1174	0.14
15	A'	1115	1062	6.90
16	A'	1073	1021	1.71
17	A'	1025	976	0.28
18	A'	1005	957	1.95
19	A'	914	871	0.13
20	A'	881	839	0.60
21	A'	793	755	0.99
22	A'	746	711	58.12
23	A'	629	599	8.75
24	A'	547	521	1.83
25	A'	495	472	5.05
26	A'	311	296	0.25
27	A'	137	130	0.63
28	A"	3204	3052	38.89
29	A"	3180	3029	7.13
30	A"	3143	2994	30.66
31	A"	3099	2951	10.50
32	A"	1677	1597	0.83
33	A"	1545	1472	7.26
34	A"	1519	1447	7.39
35	A"	1381	1315	0.38
36	A"	1337	1273	0.09
37	A"	1295	1234	0.08
38	A"	1204	1146	0.06
39	A"	1144	1089	2.69
40	A"	1080	1029	1.50
41	A"	919	875	0.00
42	A"	849	809	0.02
43	A"	804	766	0.60
44	A"	639	609	0.03
45	A"	405	386	0.00
46	A"	363	346	0.07
47	A"	227	217	0.02
48	A"	36	34	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34645.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32992.9 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/6-31G*

A	B	C
0.15052	0.04876	0.04044

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.240	0.496	0.000
C2	-0.238	-0.221	1.204
C3	-0.238	-1.618	1.207
C4	-0.237	-2.321	0.000
C5	-0.238	-1.618	-1.207
C6	-0.238	-0.221	-1.204
C7	-0.188	2.009	0.000
C8	1.251	2.541	0.000
H9	-0.243	0.321	2.151
H10	-0.242	-2.158	2.153
H11	-0.240	-3.410	0.000
H12	-0.242	-2.158	-2.153
H13	-0.243	0.321	-2.151
H14	-0.723	2.392	-0.881
H15	-0.723	2.392	0.881
H16	1.794	2.189	0.886
H17	1.794	2.189	-0.886
H18	1.267	3.638	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		1.4014	2.4343	2.8176	2.4343	1.4014	1.5133	2.5310	2.1578	3.4175	3.9066	3.4175	2.1578	2.1454	2.1454	2.7913	2.7913	3.4852
C2	1.4014		1.3968	2.4209	2.7864	2.4079	2.5344	3.3610	1.0909	2.1567	3.4091	3.8758	3.3982	3.3778	2.6773	3.1686	3.7827	4.3141
C3	2.4343	1.3968		1.3971	2.4140	2.7864	3.8223	4.5793	2.1562	1.0894	2.1611	3.4034	3.8772	4.5468	4.0522	4.3274	4.7964	5.5992
C4	2.8176	2.4209	1.3971		1.3971	2.4209	4.3302	5.0849	3.4070	2.1596	1.0891	2.1596	3.4070	4.8196	4.8196	5.0256	5.0256	6.1467
C5	2.4343	2.7864	2.4140	1.3971		1.3968	3.8223	4.5793	3.8772	3.4034	2.1611	1.0894	2.1562	4.0522	4.5468	4.7964	4.3274	5.5992
C6	1.4014	2.4079	2.7864	2.4209	1.3968		2.5344	3.3610	3.3982	3.8758	3.4091	2.1567	1.0909	2.6773	3.3778	3.7827	3.1686	4.3141
C7	1.5133	2.5344	3.8223	4.3302	3.8223	2.5344		1.5350	2.7343	4.6901	5.4193	4.6901	2.7343	1.0992	1.0992	2.1791	2.1791	2.1853
C8	2.5310	3.3610	4.5793	5.0849	4.5793	3.3610	1.5350		3.4333	5.3798	6.1353	5.3798	3.4333	2.1666	2.1666	1.0972	1.0972	1.0976
H9	2.1578	1.0909	2.1562	3.4070	3.8772	3.3982	2.7343	3.4333		2.4786	4.3068	4.9667	4.3014	3.7026	2.4763	3.0398	4.1068	4.2324
H10	3.4175	2.1567	1.0894	2.1596	3.4034	3.8758	4.6901	5.3798	2.4786		2.4913	4.3067	4.9667	5.4897	4.7487	4.9644	5.6815	6.3646
H11	3.9066	3.4091	2.1611	1.0891	2.1611	3.4091	5.4193	6.1353	4.3068	2.4913		2.4913	4.3068	5.8888	5.8888	6.0232	6.0232	7.2081
H12	3.4175	3.8758	3.4034	2.1596	1.0894	2.1567	4.6901	5.3798	4.9667	4.3067	2.4913		2.4786	4.7487	5.4897	5.6815	4.9644	6.3646
H13	2.1578	3.3982	3.8772	3.4070	2.1562	1.0909	2.7343	3.4333	4.3014	4.9667	4.3068	2.4786		2.4763	3.7026	4.1068	3.0398	4.2324
H14	2.1454	3.3778	4.5468	4.8196	4.0522	2.6773	1.0992	2.1666	3.7026	5.4897	5.8888	4.7487	2.4763		1.7616	3.0818	2.5248	2.5077
H15	2.1454	2.6773	4.0522	4.8196	4.5468	3.3778	1.0992	2.1666	2.4763	4.7487	5.8888	5.4897	3.7026	1.7616		2.5248	3.0818	2.5077
H16	2.7913	3.1686	4.3274	5.0256	4.7964	3.7827	2.1791	1.0972	3.0398	4.9644	6.0232	5.6815	4.1068	3.0818	2.5248		1.7726	1.7784
H17	2.7913	3.7827	4.7964	5.0256	4.3274	3.1686	2.1791	1.0972	4.1068	5.6815	6.0232	4.9644	3.0398	2.5248	3.0818	1.7726		1.7784
H18	3.4852	4.3141	5.5992	6.1467	5.5992	4.3141	2.1853	1.0976	4.2324	6.3646	7.2081	6.3646	4.2324	2.5077	2.5077	1.7784	1.7784

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.908	C1	C2	H9	119.424
C1	C6	C5	120.908	C1	C6	H13	119.424
C1	C7	C8	112.258	C1	C7	H14	109.393
C1	C7	H15	109.393	C2	C1	C6	118.433
C2	C1	C7	120.759	C2	C3	C4	120.112
C2	C3	H10	119.825	C3	C2	H9	119.666
C3	C4	C5	119.526	C3	C4	H11	120.237
C4	C3	H10	120.062	C4	C5	C6	120.112
C4	C5	H12	120.062	C5	C4	H11	120.237
C5	C6	H13	119.666	C6	C1	C7	120.759
C6	C5	H12	119.825	C7	C8	H16	110.664
C7	C8	H17	110.664	C7	C8	H18	111.131
C8	C7	H14	109.559	C8	C7	H15	109.559
H14	C7	H15	106.513	H16	C8	H17	107.766
H16	C8	H18	108.251	H17	C8	H18	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)