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	-310.810794
Energy at 298.15K	-310.821308
Nuclear repulsion energy	338.473869

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'	3221	3099	22.39
2	A'	3196	3074	10.81
3	A'	3181	3060	11.07
4	A'	3119	3001	51.64
5	A'	3042	2927	34.98
6	A'	3039	2923	36.34
7	A'	1664	1601	4.81
8	A'	1557	1498	13.84
9	A'	1553	1494	4.24
10	A'	1536	1477	0.99
11	A'	1455	1399	2.38
12	A'	1382	1329	2.24
13	A'	1250	1202	0.06
14	A'	1237	1190	0.17
15	A'	1105	1063	10.56
16	A'	1068	1027	3.03
17	A'	1037	998	0.00
18	A'	1027	988	0.16
19	A'	985	948	1.14
20	A'	945	909	1.71
21	A'	799	769	14.82
22	A'	782	752	17.66
23	A'	731	703	34.82
24	A'	579	557	6.53
25	A'	511	491	4.25
26	A'	319	307	0.25
27	A'	138	132	0.66
28	A"	3205	3084	51.02
29	A"	3182	3061	6.13
30	A"	3125	3006	37.46
31	A"	3076	2959	10.48
32	A"	1643	1581	0.91
33	A"	1540	1482	8.95
34	A"	1513	1456	6.20
35	A"	1399	1346	0.55
36	A"	1372	1320	0.15
37	A"	1300	1250	0.14
38	A"	1222	1175	0.09
39	A"	1149	1105	2.14
40	A"	1078	1037	2.66
41	A"	996	958	0.00
42	A"	879	846	0.01
43	A"	817	786	1.12
44	A"	654	629	0.05
45	A"	424	408	0.00
46	A"	359	345	0.08
47	A"	220	211	0.02
48	A"	39	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34823.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33499.9 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 B3LYP/6-31G

A	B	C
0.15032	0.04826	0.04005

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	-0.236	0.493	0.000
C2	-0.238	-0.227	1.207
C3	-0.238	-1.626	1.210
C4	-0.236	-2.331	0.000
C5	-0.238	-1.626	-1.210
C6	-0.238	-0.227	-1.207
C7	-0.191	2.010	0.000
C8	1.249	2.569	0.000
H9	-0.243	0.314	2.150
H10	-0.242	-2.165	2.153
H11	-0.239	-3.417	0.000
H12	-0.242	-2.165	-2.153
H13	-0.243	0.314	-2.150
H14	-0.724	2.394	-0.880
H15	-0.724	2.394	0.880
H16	1.800	2.229	0.885
H17	1.800	2.229	-0.885
H18	1.245	3.665	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		1.4057	2.4404	2.8244	2.4404	1.4057	1.5177	2.5518	2.1574	3.4203	3.9099	3.4203	2.1574	2.1504	2.1504	2.8172	2.8172	3.5002
C2	1.4057		1.3991	2.4255	2.7924	2.4140	2.5428	3.3889	1.0871	2.1559	3.4101	3.8782	3.4002	3.3853	2.6855	3.2071	3.8155	4.3364
C3	2.4404	1.3991		1.3999	2.4190	2.7924	3.8329	4.6121	2.1560	1.0859	2.1605	3.4049	3.8794	4.5565	4.0626	4.3723	4.8372	5.6266
C4	2.8244	2.4255	1.3999		1.3999	2.4255	4.3417	5.1200	3.4084	2.1590	1.0855	2.1590	3.4084	4.8305	4.8305	5.0716	5.0716	6.1764
C5	2.4404	2.7924	2.4190	1.3999		1.3991	3.8329	4.6121	3.8794	3.4049	2.1605	1.0859	2.1560	4.0626	4.5565	4.8372	4.3723	5.6266
C6	1.4057	2.4140	2.7924	2.4255	1.3991		2.5428	3.3889	3.4002	3.8782	3.4101	2.1559	1.0871	2.6855	3.3853	3.8155	3.2071	4.3364
C7	1.5177	2.5428	3.8329	4.3417	3.8329	2.5428		1.5450	2.7392	4.6976	5.4272	4.6976	2.7392	1.0979	1.0979	2.1896	2.1896	2.1910
C8	2.5518	3.3889	4.6121	5.1200	4.6121	3.3889	1.5450		3.4547	5.4095	6.1675	5.4095	3.4547	2.1682	2.1682	1.0961	1.0961	1.0964
H9	2.1574	1.0871	2.1560	3.4084	3.8794	3.4002	2.7392	3.4547		2.4785	4.3055	4.9653	4.2998	3.7063	2.4838	3.0726	4.1293	4.2506
H10	3.4203	2.1559	1.0859	2.1590	3.4049	3.8782	4.6976	5.4095	2.4785		2.4901	4.3051	4.9653	5.4959	4.7569	5.0079	5.7182	6.3899
H11	3.9099	3.4101	2.1605	1.0855	2.1605	3.4101	5.4272	6.1675	4.3055	2.4901		2.4901	4.3055	5.8963	5.8963	6.0671	6.0671	7.2355
H12	3.4203	3.8782	3.4049	2.1590	1.0859	2.1559	4.6976	5.4095	4.9653	4.3051	2.4901		2.4785	4.7569	5.4959	5.7182	5.0079	6.3899
H13	2.1574	3.4002	3.8794	3.4084	2.1560	1.0871	2.7392	3.4547	4.2998	4.9653	4.3055	2.4785		2.4838	3.7063	4.1293	3.0726	4.2506
H14	2.1504	3.3853	4.5565	4.8305	4.0626	2.6855	1.0979	2.1682	3.7063	5.4959	5.8963	4.7569	2.4838		1.7600	3.0844	2.5295	2.5040
H15	2.1504	2.6855	4.0626	4.8305	4.5565	3.3853	1.0979	2.1682	2.4838	4.7569	5.8963	5.4959	3.7063	1.7600		2.5295	3.0844	2.5040
H16	2.8172	3.2071	4.3723	5.0716	4.8372	3.8155	2.1896	1.0961	3.0726	5.0079	6.0671	5.7182	4.1293	3.0844	2.5295		1.7699	1.7758
H17	2.8172	3.8155	4.8372	5.0716	4.3723	3.2071	2.1896	1.0961	4.1293	5.7182	6.0671	5.0079	3.0726	2.5295	3.0844	1.7699		1.7758
H18	3.5002	4.3364	5.6266	6.1764	5.6266	4.3364	2.1910	1.0964	4.2506	6.3899	7.2355	6.3899	4.2506	2.5040	2.5040	1.7758	1.7758

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.936	C1	C2	H9	119.321
C1	C6	C5	120.936	C1	C6	H13	119.321
C1	C7	C8	112.850	C1	C7	H14	109.549
C1	C7	H15	109.549	C2	C1	C6	118.333
C2	C1	C7	120.822	C2	C3	C4	120.125
C2	C3	H10	119.823	C3	C2	H9	119.742
C3	C4	C5	119.544	C3	C4	H11	120.228
C4	C3	H10	120.052	C4	C5	C6	120.125
C4	C5	H12	120.052	C5	C4	H11	120.228
C5	C6	H13	119.742	C6	C1	C7	120.822
C6	C5	H12	119.823	C7	C8	H16	110.859
C7	C8	H17	110.859	C7	C8	H18	110.951
C8	C7	H14	109.073	C8	C7	H15	109.073
H14	C7	H15	106.549	H16	C8	H17	107.679
H16	C8	H18	108.185	H17	C8	H18	108.185

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.115
2	C	-0.155
3	C	-0.125
4	C	-0.125
5	C	-0.125
6	C	-0.155
7	C	-0.319
8	C	-0.394
9	H	0.119
10	H	0.123
11	H	0.122
12	H	0.123
13	H	0.119
14	H	0.134
15	H	0.134
16	H	0.139
17	H	0.139
18	H	0.132

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

	x	y	z	Total
	0.061	0.307	0.000	0.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.991	-0.002	0.000
y	-0.002	-44.847	0.000
z	0.000	0.000	-44.979

Traceless
	x	y	z
x	-7.078	-0.002	0.000
y	-0.002	3.638	0.000
z	0.000	0.000	3.440

Polar
3z²-r²	6.879
x²-y²	-7.144
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	5.955	0.642	0.000
y	0.642	15.400	0.000
z	0.000	0.000	12.734

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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)