CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-310.513195
Energy at 298.15K	-310.523363
Nuclear repulsion energy	338.496895

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3088	23.97
2	A'	3098	3066	7.14
3	A'	3082	3050	13.03
4	A'	3039	3008	48.70
5	A'	2967	2937	39.83
6	A'	2964	2933	30.98
7	A'	1610	1593	4.89
8	A'	1490	1475	13.36
9	A'	1475	1460	3.94
10	A'	1453	1438	1.71
11	A'	1368	1353	3.45
12	A'	1310	1296	1.56
13	A'	1198	1186	0.09
14	A'	1172	1159	0.19
15	A'	1055	1044	8.75
16	A'	1029	1019	3.57
17	A'	991	981	0.17
18	A'	958	948	2.91
19	A'	942	932	0.09
20	A'	874	865	1.54
21	A'	765	757	2.73
22	A'	740	732	22.01
23	A'	688	681	47.69
24	A'	548	542	8.21
25	A'	486	481	6.26
26	A'	300	297	0.19
27	A'	129	128	0.87
28	A"	3107	3075	48.79
29	A"	3083	3051	9.48
30	A"	3044	3012	35.77
31	A"	2999	2968	9.59
32	A"	1590	1573	0.68
33	A"	1463	1448	11.82
34	A"	1447	1432	5.06
35	A"	1352	1338	0.24
36	A"	1320	1306	0.30
37	A"	1240	1228	0.06
38	A"	1152	1140	0.04
39	A"	1092	1081	3.99
40	A"	1030	1019	2.96
41	A"	913	903	0.00
42	A"	816	808	0.03
43	A"	768	760	0.84
44	A"	617	610	0.06
45	A"	397	393	0.00
46	A"	345	342	0.07
47	A"	215	212	0.03
48	A"	45	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33442.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33094.7 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 PBEPBE/6-311G*

A	B	C
0.15027	0.04839	0.04014

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.497	0.000
C2	-0.237	-0.225	1.206
C3	-0.237	-1.624	1.209
C4	-0.236	-2.329	0.000
C5	-0.237	-1.624	-1.209
C6	-0.237	-0.225	-1.206
C7	-0.190	2.009	0.000
C8	1.246	2.560	0.000
H9	-0.243	0.319	2.156
H10	-0.243	-2.166	2.159
H11	-0.240	-3.423	0.000
H12	-0.243	-2.166	-2.159
H13	-0.243	0.319	-2.156
H14	-0.729	2.395	-0.883
H15	-0.729	2.395	0.883
H16	1.802	2.218	0.887
H17	1.802	2.218	-0.887
H18	1.251	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		1.4053	2.4412	2.8259	2.4412	1.4053	1.5133	2.5402	2.1636	3.4283	3.9196	3.4283	2.1636	2.1505	2.1505	2.8107	2.8107	3.4966
C2	1.4053		1.3989	2.4248	2.7904	2.4112	2.5396	3.3777	1.0956	2.1624	3.4173	3.8845	3.4057	3.3864	2.6854	3.1975	3.8083	4.3328
C3	2.4412	1.3989		1.3994	2.4177	2.7904	3.8297	4.6006	2.1620	1.0941	2.1671	3.4115	3.8860	4.5572	4.0621	4.3608	4.8278	5.6224
C4	2.8259	2.4248	1.3994		1.3994	2.4248	4.3388	5.1086	3.4151	2.1655	1.0937	2.1655	3.4151	4.8309	4.8309	5.0608	5.0608	6.1723
C5	2.4412	2.7904	2.4177	1.3994		1.3989	3.8297	4.6006	3.8860	3.4115	2.1671	1.0941	2.1620	4.0621	4.5572	4.8278	4.3608	5.6224
C6	1.4053	2.4112	2.7904	2.4248	1.3989		2.5396	3.3777	3.4057	3.8845	3.4173	2.1624	1.0956	2.6854	3.3864	3.8083	3.1975	4.3328
C7	1.5133	2.5396	3.8297	4.3388	3.8297	2.5396		1.5384	2.7404	4.7010	5.4324	4.7010	2.7404	1.1036	1.1036	2.1905	2.1905	2.1925
C8	2.5402	3.3777	4.6006	5.1086	4.6006	3.3777	1.5384		3.4480	5.4048	6.1643	5.4048	3.4480	2.1699	2.1699	1.1012	1.1012	1.1016
H9	2.1636	1.0956	2.1620	3.4151	3.8860	3.4057	2.7404	3.4480		2.4852	4.3188	4.9800	4.3127	3.7121	2.4832	3.0652	4.1291	4.2489
H10	3.4283	2.1624	1.0941	2.1655	3.4115	3.8845	4.7010	5.4048	2.4852		2.4984	4.3186	4.9800	5.5037	4.7610	5.0013	5.7164	6.3916
H11	3.9196	3.4173	2.1671	1.0937	2.1671	3.4173	5.4324	6.1643	4.3188	2.4984		2.4984	4.3188	5.9045	5.9045	6.0637	6.0637	7.2393
H12	3.4283	3.8845	3.4115	2.1655	1.0941	2.1624	4.7010	5.4048	4.9800	4.3186	2.4984		2.4852	4.7610	5.5037	5.7164	5.0013	6.3916
H13	2.1636	3.4057	3.8860	3.4151	2.1620	1.0956	2.7404	3.4480	4.3127	4.9800	4.3188	2.4852		2.4832	3.7121	4.1291	3.0652	4.2489
H14	2.1505	3.3864	4.5572	4.8309	4.0621	2.6854	1.1036	2.1699	3.7121	5.5037	5.9045	4.7610	2.4832		1.7653	3.0933	2.5368	2.5110
H15	2.1505	2.6854	4.0621	4.8309	4.5572	3.3864	1.1036	2.1699	2.4832	4.7610	5.9045	5.5037	3.7121	1.7653		2.5368	3.0933	2.5110
H16	2.8107	3.1975	4.3608	5.0608	4.8278	3.8083	2.1905	1.1012	3.0652	5.0013	6.0637	5.7164	4.1291	3.0933	2.5368		1.7748	1.7816
H17	2.8107	3.8083	4.8278	5.0608	4.3608	3.1975	2.1905	1.1012	4.1291	5.7164	6.0637	5.0013	3.0652	2.5368	3.0933	1.7748		1.7816
H18	3.4966	4.3328	5.6224	6.1723	5.6224	4.3328	2.1925	1.1016	4.2489	6.3916	7.2393	6.3916	4.2489	2.5110	2.5110	1.7816	1.7816

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.050	C1	C2	H9	119.285
C1	C6	C5	121.050	C1	C6	H13	119.285
C1	C7	C8	112.686	C1	C7	H14	109.530
C1	C7	H15	109.530	C2	C1	C6	118.166
C2	C1	C7	120.902	C2	C3	C4	120.117
C2	C3	H10	119.820	C3	C2	H9	119.664
C3	C4	C5	119.500	C3	C4	H11	120.250
C4	C3	H10	120.062	C4	C5	C6	120.117
C4	C5	H12	120.062	C5	C4	H11	120.250
C5	C6	H13	119.664	C6	C1	C7	120.902
C6	C5	H12	119.820	C7	C8	H16	111.083
C7	C8	H17	111.083	C7	C8	H18	111.222
C8	C7	H14	109.330	C8	C7	H15	109.330
H14	C7	H15	106.229	H16	C8	H17	107.375
H16	C8	H18	107.957	H17	C8	H18	107.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	-0.195
3	C	-0.189
4	C	-0.184
5	C	-0.189
6	C	-0.195
7	C	-0.507
8	C	-0.620
9	H	0.178
10	H	0.184
11	H	0.185
12	H	0.184
13	H	0.178
14	H	0.221
15	H	0.221
16	H	0.220
17	H	0.220
18	H	0.213

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

	x	y	z	Total
	0.040	0.298	0.000	0.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.215	-0.098	0.000
y	-0.098	-45.054	0.000
z	0.000	0.000	-45.095

Traceless
	x	y	z
x	-8.141	-0.098	0.000
y	-0.098	4.101	0.000
z	0.000	0.000	4.040

Polar
3z²-r²	8.080
x²-y²	-8.161
xy	-0.098
xz	0.000
yz	0.000

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

	x	y	z
x	7.658	0.835	0.000
y	0.835	16.979	0.000
z	0.000	0.000	13.764

<r²> (average value of r²) Å²

<r²>	293.391
(<r²>)^1/2	17.129

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)