CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-309.927116
Energy at 298.15K
HF Energy	-308.790673
Nuclear repulsion energy	340.138702

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 CCD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G**

A	B	C
0.15117	0.04891	0.04057

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.240	0.495	0.000
C2	-0.237	-0.221	1.202
C3	-0.237	-1.616	1.205
C4	-0.236	-2.317	0.000
C5	-0.237	-1.616	-1.205
C6	-0.237	-0.221	-1.202
C7	-0.189	2.006	0.000
C8	1.249	2.539	0.000
H9	-0.243	0.318	2.142
H10	-0.241	-2.152	2.145
H11	-0.239	-3.400	0.000
H12	-0.241	-2.152	-2.145
H13	-0.243	0.318	-2.142
H14	-0.719	2.387	-0.876
H15	-0.719	2.387	0.876
H16	1.787	2.189	0.881
H17	1.787	2.189	-0.881
H18	1.264	3.629	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		1.3992	2.4303	2.8119	2.4303	1.3992	1.5121	2.5288	2.1497	3.4073	3.8941	3.4073	2.1497	2.1395	2.1395	2.7852	2.7852	3.4766
C2	1.3992		1.3946	2.4166	2.7825	2.4046	2.5312	3.3569	1.0840	2.1494	3.3982	3.8649	3.3880	3.3694	2.6722	3.1637	3.7744	4.3037
C3	2.4303	1.3946		1.3949	2.4110	2.7825	3.8171	4.5737	2.1491	1.0825	2.1530	3.3937	3.8664	4.5371	4.0450	4.3217	4.7881	5.5868
C4	2.8119	2.4166	1.3949		1.3949	2.4166	4.3234	5.0778	3.3967	2.1518	1.0822	2.1518	3.3967	4.8095	4.8095	5.0174	5.0174	6.1326
C5	2.4303	2.7825	2.4110	1.3949		1.3946	3.8171	4.5737	3.8664	3.3937	2.1530	1.0825	2.1491	4.0450	4.5371	4.7881	4.3217	5.5868
C6	1.3992	2.4046	2.7825	2.4166	1.3946		2.5312	3.3569	3.3880	3.8649	3.3982	2.1494	1.0840	2.6722	3.3694	3.7744	3.1637	4.3037
C7	1.5121	2.5312	3.8171	4.3234	3.8171	2.5312		1.5327	2.7277	4.6794	5.4056	4.6794	2.7277	1.0925	1.0925	2.1711	2.1711	2.1780
C8	2.5288	3.3569	4.5737	5.0778	4.5737	3.3569	1.5327		3.4268	5.3691	6.1215	5.3691	3.4268	2.1586	2.1586	1.0904	1.0904	1.0906
H9	2.1497	1.0840	2.1491	3.3967	3.8664	3.3880	2.7277	3.4268		2.4709	4.2911	4.9489	4.2849	3.6900	2.4718	3.0347	4.0939	4.2213
H10	3.4073	2.1494	1.0825	2.1518	3.3937	3.8649	4.6794	5.3691	2.4709		2.4816	4.2910	4.9489	5.4740	4.7379	4.9555	5.6674	6.3476
H11	3.8941	3.3982	2.1530	1.0822	2.1530	3.3982	5.4056	6.1215	4.2911	2.4816		2.4816	4.2911	5.8722	5.8722	6.0091	6.0091	7.1874
H12	3.4073	3.8649	3.3937	2.1518	1.0825	2.1494	4.6794	5.3691	4.9489	4.2910	2.4816		2.4709	4.7379	5.4740	5.6674	4.9555	6.3476
H13	2.1497	3.3880	3.8664	3.3967	2.1491	1.0840	2.7277	3.4268	4.2849	4.9489	4.2911	2.4709		2.4718	3.6900	4.0939	3.0347	4.2213
H14	2.1395	3.3694	4.5371	4.8095	4.0450	2.6722	1.0925	2.1586	3.6900	5.4740	5.8722	4.7379	2.4718		1.7518	3.0668	2.5136	2.4977
H15	2.1395	2.6722	4.0450	4.8095	4.5371	3.3694	1.0925	2.1586	2.4718	4.7379	5.8722	5.4740	3.6900	1.7518		2.5136	3.0668	2.4977
H16	2.7852	3.1637	4.3217	5.0174	4.7881	3.7744	2.1711	1.0904	3.0347	4.9555	6.0091	5.6674	4.0939	3.0668	2.5136		1.7622	1.7678
H17	2.7852	3.7744	4.7881	5.0174	4.3217	3.1637	2.1711	1.0904	4.0939	5.6674	6.0091	4.9555	3.0347	2.5136	3.0668	1.7622		1.7678
H18	3.4766	4.3037	5.5868	6.1326	5.5868	4.3037	2.1780	1.0906	4.2213	6.3476	7.1874	6.3476	4.2213	2.4977	2.4977	1.7678	1.7678

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.895	C1	C2	H9	119.387
C1	C6	C5	120.895	C1	C6	H13	119.387
C1	C7	C8	112.300	C1	C7	H14	109.401
C1	C7	H15	109.401	C2	C1	C6	118.473
C2	C1	C7	120.739	C2	C3	C4	120.072
C2	C3	H10	119.861	C3	C2	H9	119.716
C3	C4	C5	119.592	C3	C4	H11	120.204
C4	C3	H10	120.066	C4	C5	C6	120.072
C4	C5	H12	120.066	C5	C4	H11	120.204
C5	C6	H13	119.716	C6	C1	C7	120.739
C6	C5	H12	119.861	C7	C8	H16	110.590
C7	C8	H17	110.590	C7	C8	H18	111.128
C8	C7	H14	109.486	C8	C7	H15	109.486
H14	C7	H15	106.603	H16	C8	H17	107.817
H16	C8	H18	108.303	H17	C8	H18	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)