CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-309.957432
Energy at 298.15K
HF Energy	-308.825166
Nuclear repulsion energy	339.044702

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*

A	B	C
0.15010	0.04866	0.04036

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.499	0.000
C2	-0.239	-0.220	1.205
C3	-0.239	-1.619	1.209
C4	-0.238	-2.324	0.000
C5	-0.239	-1.619	-1.209
C6	-0.239	-0.220	-1.205
C7	-0.188	2.012	0.000
C8	1.255	2.541	0.000
H9	-0.245	0.321	2.152
H10	-0.243	-2.159	2.155
H11	-0.240	-3.413	0.000
H12	-0.243	-2.159	-2.155
H13	-0.245	0.321	-2.152
H14	-0.721	2.395	-0.881
H15	-0.721	2.395	0.881
H16	1.797	2.188	0.885
H17	1.797	2.188	-0.885
H18	1.276	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		1.4035	2.4385	2.8229	2.4385	1.4035	1.5145	2.5316	2.1595	3.4211	3.9115	3.4211	2.1595	2.1452	2.1452	2.7919	2.7919	3.4863
C2	1.4035		1.3991	2.4249	2.7903	2.4109	2.5375	3.3627	1.0905	2.1585	3.4127	3.8793	3.4010	3.3798	2.6790	3.1701	3.7840	4.3162
C3	2.4385	1.3991		1.3993	2.4174	2.7903	3.8277	4.5824	2.1576	1.0891	2.1629	3.4065	3.8808	4.5510	4.0564	4.3299	4.7989	5.6027
C4	2.8229	2.4249	1.3993		1.3993	2.4249	4.3367	5.0888	3.4103	2.1612	1.0887	2.1612	3.4103	4.8250	4.8250	5.0287	5.0287	6.1509
C5	2.4385	2.7903	2.4174	1.3993		1.3991	3.8277	4.5824	3.8808	3.4065	2.1629	1.0891	2.1576	4.0564	4.5510	4.7989	4.3299	5.6027
C6	1.4035	2.4109	2.7903	2.4249	1.3991		2.5375	3.3627	3.4010	3.8793	3.4127	2.1585	1.0905	2.6790	3.3798	3.7840	3.1701	4.3162
C7	1.5145	2.5375	3.8277	4.3367	3.8277	2.5375		1.5366	2.7377	4.6949	5.4253	4.6949	2.7377	1.0985	1.0985	2.1808	2.1808	2.1872
C8	2.5316	3.3627	4.5824	5.0888	4.5824	3.3627	1.5366		3.4364	5.3825	6.1385	5.3825	3.4364	2.1686	2.1686	1.0965	1.0965	1.0971
H9	2.1595	1.0905	2.1576	3.4103	3.8808	3.4010	2.7377	3.4364		2.4797	4.3098	4.9699	4.3043	3.7048	2.4788	3.0433	4.1091	4.2360
H10	3.4211	2.1585	1.0891	2.1612	3.4065	3.8793	4.6949	5.3825	2.4797		2.4933	4.3097	4.9699	5.4934	4.7526	4.9668	5.6835	6.3676
H11	3.9115	3.4127	2.1629	1.0887	2.1629	3.4127	5.4253	6.1385	4.3098	2.4933		2.4933	4.3098	5.8939	5.8939	6.0256	6.0256	7.2117
H12	3.4211	3.8793	3.4065	2.1612	1.0891	2.1585	4.6949	5.3825	4.9699	4.3097	2.4933		2.4797	4.7526	5.4934	5.6835	4.9668	6.3676
H13	2.1595	3.4010	3.8808	3.4103	2.1576	1.0905	2.7377	3.4364	4.3043	4.9699	4.3098	2.4797		2.4788	3.7048	4.1091	3.0433	4.2360
H14	2.1452	3.3798	4.5510	4.8250	4.0564	2.6790	1.0985	2.1686	3.7048	5.4934	5.8939	4.7526	2.4788		1.7612	3.0831	2.5272	2.5115
H15	2.1452	2.6790	4.0564	4.8250	4.5510	3.3798	1.0985	2.1686	2.4788	4.7526	5.8939	5.4934	3.7048	1.7612		2.5272	3.0831	2.5115
H16	2.7919	3.1701	4.3299	5.0287	4.7989	3.7840	2.1808	1.0965	3.0433	4.9668	6.0256	5.6835	4.1091	3.0831	2.5272		1.7710	1.7768
H17	2.7919	3.7840	4.7989	5.0287	4.3299	3.1701	2.1808	1.0965	4.1091	5.6835	6.0256	4.9668	3.0433	2.5272	3.0831	1.7710		1.7768
H18	3.4863	4.3162	5.6027	6.1509	5.6027	4.3162	2.1872	1.0971	4.2360	6.3676	7.2117	6.3676	4.2360	2.5115	2.5115	1.7768	1.7768

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.940	C1	C2	H9	119.433
C1	C6	C5	120.940	C1	C6	H13	119.433
C1	C7	C8	112.142	C1	C7	H14	109.336
C1	C7	H15	109.336	C2	C1	C6	118.386
C2	C1	C7	120.781	C2	C3	C4	120.119
C2	C3	H10	119.818	C3	C2	H9	119.626
C3	C4	C5	119.496	C3	C4	H11	120.252
C4	C3	H10	120.063	C4	C5	C6	120.119
C4	C5	H12	120.063	C5	C4	H11	120.252
C5	C6	H13	119.626	C6	C1	C7	120.781
C6	C5	H12	119.818	C7	C8	H16	110.721
C7	C8	H17	110.721	C7	C8	H18	111.197
C8	C7	H14	109.647	C8	C7	H15	109.647
H14	C7	H15	106.576	H16	C8	H17	107.707
H16	C8	H18	108.185	H17	C8	H18	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)