CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-310.880231
Energy at 298.15K	-310.890607
Nuclear repulsion energy	339.204261

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3080	21.96
2	A'	3185	3059	7.45
3	A'	3171	3045	11.24
4	A'	3116	2993	46.74
5	A'	3047	2926	34.48
6	A'	3043	2922	30.93
7	A'	1666	1600	4.40
8	A'	1548	1487	10.47
9	A'	1538	1477	1.88
10	A'	1517	1457	0.72
11	A'	1434	1377	1.09
12	A'	1372	1317	4.70
13	A'	1233	1184	0.33
14	A'	1214	1166	0.15
15	A'	1093	1049	8.14
16	A'	1060	1018	2.50
17	A'	1019	978	0.15
18	A'	993	954	0.13
19	A'	979	940	1.32
20	A'	921	884	1.37
21	A'	786	755	6.49
22	A'	768	737	20.54
23	A'	716	688	23.98
24	A'	567	544	4.85
25	A'	502	482	3.24
26	A'	312	300	0.27
27	A'	136	130	0.49
28	A"	3194	3067	46.29
29	A"	3172	3046	7.02
30	A"	3122	2998	34.56
31	A"	3077	2955	10.57
32	A"	1644	1579	0.74
33	A"	1526	1465	7.13
34	A"	1502	1442	5.21
35	A"	1372	1317	0.50
36	A"	1362	1308	0.14
37	A"	1286	1235	0.05
38	A"	1192	1145	0.07
39	A"	1131	1086	2.25
40	A"	1066	1024	1.97
41	A"	964	926	0.00
42	A"	860	826	0.01
43	A"	797	766	0.67
44	A"	637	612	0.03
45	A"	417	400	0.00
46	A"	356	342	0.06
47	A"	223	214	0.01
48	A"	41	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34539.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33168.1 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 B3LYP/6-31G*

A	B	C
0.15121	0.04846	0.04022

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.492	0.000
C2	-0.236	-0.227	1.203
C3	-0.236	-1.623	1.206
C4	-0.235	-2.326	0.000
C5	-0.236	-1.623	-1.206
C6	-0.236	-0.227	-1.203
C7	-0.192	2.006	0.000
C8	1.243	2.565	0.000
H9	-0.241	0.313	2.147
H10	-0.241	-2.161	2.151
H11	-0.239	-3.413	0.000
H12	-0.241	-2.161	-2.151
H13	-0.241	0.313	-2.147
H14	-0.726	2.388	-0.879
H15	-0.726	2.388	0.879
H16	1.795	2.227	0.884
H17	1.795	2.227	-0.884
H18	1.237	3.661	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	2.4345	2.8182	2.4345	1.4014	1.5152	2.5451	2.1545	3.4151	3.9050	3.4151	2.1545	2.1474	2.1474	2.8123	2.8123	3.4938
C2	1.4014		1.3956	2.4191	2.7837	2.4054	2.5374	3.3806	1.0883	2.1534	3.4052	3.8708	3.3932	3.3788	2.6808	3.2015	3.8083	4.3284
C3	2.4345	1.3956		1.3960	2.4117	2.7837	3.8248	4.6019	2.1530	1.0872	2.1584	3.3993	3.8719	4.5473	4.0543	4.3646	4.8286	5.6164
C4	2.8182	2.4191	1.3960		1.3960	2.4191	4.3330	5.1095	3.4026	2.1570	1.0868	2.1570	3.4026	4.8209	4.8209	5.0632	5.0632	6.1656
C5	2.4345	2.7837	2.4117	1.3960		1.3956	3.8248	4.6019	3.8719	3.3993	2.1584	1.0872	2.1530	4.0543	4.5473	4.8286	4.3646	5.6164
C6	1.4014	2.4054	2.7837	2.4191	1.3956		2.5374	3.3806	3.3932	3.8708	3.4052	2.1534	1.0883	2.6808	3.3788	3.8083	3.2015	4.3284
C7	1.5152	2.5374	3.8248	4.3330	3.8248	2.5374		1.5393	2.7348	4.6898	5.4198	4.6898	2.7348	1.0974	1.0974	2.1858	2.1858	2.1860
C8	2.5451	3.3806	4.6019	5.1095	4.6019	3.3806	1.5393		3.4469	5.3999	6.1587	5.3999	3.4469	2.1635	2.1635	1.0959	1.0959	1.0963
H9	2.1545	1.0883	2.1530	3.4026	3.8719	3.3932	2.7348	3.4469		2.4743	4.3008	4.9591	4.2942	3.7012	2.4795	3.0665	4.1228	4.2429
H10	3.4151	2.1534	1.0872	2.1570	3.3993	3.8708	4.6898	5.3999	2.4743		2.4886	4.3013	4.9591	5.4872	4.7483	5.0004	5.7105	6.3800
H11	3.9050	3.4052	2.1584	1.0868	2.1584	3.4052	5.4198	6.1587	4.3008	2.4886		2.4886	4.3008	5.8878	5.8878	6.0605	6.0605	7.2264
H12	3.4151	3.8708	3.3993	2.1570	1.0872	2.1534	4.6898	5.3999	4.9591	4.3013	2.4886		2.4743	4.7483	5.4872	5.7105	5.0004	6.3800
H13	2.1545	3.3932	3.8719	3.4026	2.1530	1.0883	2.7348	3.4469	4.2942	4.9591	4.3008	2.4743		2.4795	3.7012	4.1228	3.0665	4.2429
H14	2.1474	3.3788	4.5473	4.8209	4.0543	2.6808	1.0974	2.1635	3.7012	5.4872	5.8878	4.7483	2.4795		1.7584	3.0809	2.5263	2.4994
H15	2.1474	2.6808	4.0543	4.8209	4.5473	3.3788	1.0974	2.1635	2.4795	4.7483	5.8878	5.4872	3.7012	1.7584		2.5263	3.0809	2.4994
H16	2.8123	3.2015	4.3646	5.0632	4.8286	3.8083	2.1858	1.0959	3.0665	5.0004	6.0605	5.7105	4.1228	3.0809	2.5263		1.7685	1.7747
H17	2.8123	3.8083	4.8286	5.0632	4.3646	3.2015	2.1858	1.0959	4.1228	5.7105	6.0605	5.0004	3.0665	2.5263	3.0809	1.7685		1.7747
H18	3.4938	4.3284	5.6164	6.1656	5.6164	4.3284	2.1860	1.0963	4.2429	6.3800	7.2264	6.3800	4.2429	2.4994	2.4994	1.7747	1.7747

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.013	C1	C2	H9	119.322
C1	C6	C5	121.013	C1	C6	H13	119.322
C1	C7	C8	112.861	C1	C7	H14	109.522
C1	C7	H15	109.522	C2	C1	C6	118.234
C2	C1	C7	120.872	C2	C3	C4	120.124
C2	C3	H10	119.787	C3	C2	H9	119.665
C3	C4	C5	119.491	C3	C4	H11	120.254
C4	C3	H10	120.088	C4	C5	C6	120.124
C4	C5	H12	120.088	C5	C4	H11	120.254
C5	C6	H13	119.665	C6	C1	C7	120.872
C6	C5	H12	119.787	C7	C8	H16	110.969
C7	C8	H17	110.969	C7	C8	H18	110.962
C8	C7	H14	109.127	C8	C7	H15	109.127
H14	C7	H15	106.478	H16	C8	H17	107.587
H16	C8	H18	108.109	H17	C8	H18	108.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.176
2	C	-0.182
3	C	-0.127
4	C	-0.132
5	C	-0.127
6	C	-0.182
7	C	-0.340
8	C	-0.433
9	H	0.121
10	H	0.127
11	H	0.126
12	H	0.127
13	H	0.121
14	H	0.142
15	H	0.142
16	H	0.149
17	H	0.149
18	H	0.143

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.044	0.276	0.000	0.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.665	-0.063	0.000
y	-0.063	-44.697	0.000
z	0.000	0.000	-44.741

Traceless
	x	y	z
x	-6.945	-0.063	0.000
y	-0.063	3.505	0.000
z	0.000	0.000	3.440

Polar
3z²-r²	6.881
x²-y²	-6.967
xy	-0.063
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.276	0.673	0.000
y	0.673	15.622	0.000
z	0.000	0.000	12.827

<r²> (average value of r²) Å²

<r²>	292.252
(<r²>)^1/2	17.095

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)