CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-310.670590
Energy at 298.15K	-310.680775
HF Energy	-310.670590
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3085	28.82
2	A'	3124	3063	10.09
3	A'	3109	3048	13.96
4	A'	3065	3005	54.02
5	A'	2989	2931	42.93
6	A'	2986	2927	37.21
7	A'	1627	1595	4.64
8	A'	1515	1485	9.07
9	A'	1509	1480	1.74
10	A'	1488	1459	0.59
11	A'	1403	1376	1.22
12	A'	1338	1312	4.10
13	A'	1210	1186	0.57
14	A'	1192	1168	0.16
15	A'	1070	1049	9.31
16	A'	1039	1019	2.62
17	A'	1000	980	0.10
18	A'	961	942	1.47
19	A'	954	935	0.10
20	A'	884	867	1.35
21	A'	771	756	2.22
22	A'	745	730	21.80
23	A'	693	679	27.74
24	A'	553	542	5.01
25	A'	491	482	3.94
26	A'	305	299	0.23
27	A'	128	125	0.56
28	A"	3133	3072	60.86
29	A"	3110	3049	9.90
30	A"	3071	3011	38.14
31	A"	3025	2965	12.04
32	A"	1606	1575	0.56
33	A"	1498	1468	7.24
34	A"	1470	1441	4.36
35	A"	1362	1335	0.27
36	A"	1341	1315	0.39
37	A"	1262	1238	0.06
38	A"	1171	1148	0.06
39	A"	1110	1088	2.18
40	A"	1047	1026	2.21
41	A"	926	908	0.01
42	A"	828	812	0.01
43	A"	786	770	0.71
44	A"	625	613	0.03
45	A"	401	393	0.00
46	A"	353	346	0.06
47	A"	221	217	0.01
48	A"	29	29	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33834.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 33171.2 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 B97D3/6-31G*

A	B	C
0.14940	0.04857	0.04029

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.501	0.000
C2	-0.243	-0.220	1.208
C3	-0.243	-1.620	1.211
C4	-0.242	-2.326	0.000
C5	-0.243	-1.620	-1.211
C6	-0.243	-0.220	-1.208
C7	-0.185	2.014	0.000
C8	1.266	2.537	0.000
H9	-0.245	0.326	2.154
H10	-0.247	-2.161	2.159
H11	-0.246	-3.417	0.000
H12	-0.247	-2.161	-2.159
H13	-0.245	0.326	-2.154
H14	-0.713	2.406	-0.884
H15	-0.713	2.406	0.884
H16	1.807	2.179	0.888
H17	1.807	2.179	-0.888
H18	1.291	3.637	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		1.4061	2.4421	2.8263	2.4421	1.4061	1.5150	2.5345	2.1612	3.4270	3.9173	3.4270	2.1612	2.1526	2.1526	2.7942	2.7942	3.4918
C2	1.4061		1.4004	2.4275	2.7946	2.4151	2.5403	3.3664	1.0925	2.1617	3.4174	3.8860	3.4056	3.3899	2.6876	3.1711	3.7872	4.3228
C3	2.4421	1.4004		1.4014	2.4217	2.7946	3.8315	4.5851	2.1626	1.0914	2.1665	3.4129	3.8871	4.5631	4.0672	4.3286	4.7995	5.6088
C4	2.8263	2.4275	1.4014		1.4014	2.4275	4.3405	5.0912	3.4162	2.1652	1.0910	2.1652	3.4162	4.8369	4.8369	5.0276	5.0276	6.1569
C5	2.4421	2.7946	2.4217	1.4014		1.4004	3.8315	4.5851	3.8871	3.4129	2.1665	1.0914	2.1626	4.0672	4.5631	4.7995	4.3286	5.6088
C6	1.4061	2.4151	2.7946	2.4275	1.4004		2.5403	3.3664	3.4056	3.8860	3.4174	2.1617	1.0925	2.6876	3.3899	3.7872	3.1711	4.3228
C7	1.5150	2.5403	3.8315	4.3405	3.8315	2.5403		1.5416	2.7377	4.7008	5.4315	4.7008	2.7377	1.1015	1.1015	2.1869	2.1869	2.1936
C8	2.5345	3.3664	4.5851	5.0912	4.5851	3.3664	1.5416		3.4367	5.3869	6.1426	5.3869	3.4367	2.1706	2.1706	1.0998	1.0998	1.1004
H9	2.1612	1.0925	2.1626	3.4162	3.8871	3.4056	2.7377	3.4367		2.4866	4.3182	4.9785	4.3082	3.7116	2.4823	3.0410	4.1103	4.2384
H10	3.4270	2.1617	1.0914	2.1652	3.4129	3.8860	4.7008	5.3869	2.4866		2.4977	4.3179	4.9785	5.5077	4.7648	4.9665	5.6860	6.3752
H11	3.9173	3.4174	2.1665	1.0910	2.1665	3.4174	5.4315	6.1426	4.3182	2.4977		2.4977	4.3182	5.9083	5.9083	6.0258	6.0258	7.2194
H12	3.4270	3.8860	3.4129	2.1652	1.0914	2.1617	4.7008	5.3869	4.9785	4.3179	2.4977		2.4866	4.7648	5.5077	5.6860	4.9665	6.3752
H13	2.1612	3.4056	3.8871	3.4162	2.1626	1.0925	2.7377	3.4367	4.3082	4.9785	4.3182	2.4866		2.4823	3.7116	4.1103	3.0410	4.2384
H14	2.1526	3.3899	4.5631	4.8369	4.0672	2.6876	1.1015	2.1706	3.7116	5.5077	5.9083	4.7648	2.4823		1.7674	3.0886	2.5302	2.5123
H15	2.1526	2.6876	4.0672	4.8369	4.5631	3.3899	1.1015	2.1706	2.4823	4.7648	5.9083	5.5077	3.7116	1.7674		2.5302	3.0886	2.5123
H16	2.7942	3.1711	4.3286	5.0276	4.7995	3.7872	2.1869	1.0998	3.0410	4.9665	6.0258	5.6860	4.1103	3.0886	2.5302		1.7751	1.7836
H17	2.7942	3.7872	4.7995	5.0276	4.3286	3.1711	2.1869	1.0998	4.1103	5.6860	6.0258	4.9665	3.0410	2.5302	3.0886	1.7751		1.7836
H18	3.4918	4.3228	5.6088	6.1569	5.6088	4.3228	2.1936	1.1004	4.2384	6.3752	7.2194	6.3752	4.2384	2.5123	2.5123	1.7836	1.7836

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.905	C1	C2	H9	119.306
C1	C6	C5	120.905	C1	C6	H13	119.306
C1	C7	C8	112.285	C1	C7	H14	109.565
C1	C7	H15	109.565	C2	C1	C6	118.423
C2	C1	C7	120.769	C2	C3	C4	120.130
C2	C3	H10	119.767	C3	C2	H9	119.789
C3	C4	C5	119.506	C3	C4	H11	120.247
C4	C3	H10	120.103	C4	C5	C6	120.130
C4	C5	H12	120.103	C5	C4	H11	120.247
C5	C6	H13	119.789	C6	C1	C7	120.769
C6	C5	H12	119.767	C7	C8	H16	110.775
C7	C8	H17	110.775	C7	C8	H18	111.016
C8	C7	H14	109.306	C8	C7	H15	109.306
H14	C7	H15	106.652	H16	C8	H17	107.624
H16	C8	H18	108.265	H17	C8	H18	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.171
2	C	-0.182
3	C	-0.133
4	C	-0.136
5	C	-0.133
6	C	-0.182
7	C	-0.351
8	C	-0.446
9	H	0.125
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.125
14	H	0.147
15	H	0.147
16	H	0.154
17	H	0.154
18	H	0.147

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

	x	y	z	Total
	0.065	0.297	0.000	0.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.511	-0.050	0.000
y	-0.050	-44.454	0.000
z	0.000	0.000	-44.511

Traceless
	x	y	z
x	-7.028	-0.050	0.000
y	-0.050	3.557	0.000
z	0.000	0.000	3.471

Polar
3z²-r²	6.942
x²-y²	-7.057
xy	-0.050
xz	0.000
yz	0.000

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

	x	y	z
x	6.423	0.748	0.000
y	0.748	16.071	0.000
z	0.000	0.000	13.082

<r²> (average value of r²) Å²

<r²>	292.061
(<r²>)^1/2	17.090

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)