CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.131046
Energy at 298.15K	-51.141409
Nuclear repulsion energy	173.764208

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3105	26.06
2	A'	3175	3074	24.29
3	A'	3151	3051	5.57
4	A'	3112	3014	91.36
5	A'	3038	2942	44.17
6	A'	3028	2932	58.86
7	A'	1647	1595	7.83
8	A'	1524	1475	12.04
9	A'	1519	1471	13.92
10	A'	1505	1457	0.25
11	A'	1422	1377	4.39
12	A'	1347	1304	2.46
13	A'	1231	1192	0.23
14	A'	1207	1168	0.30
15	A'	1085	1051	11.69
16	A'	1043	1010	4.53
17	A'	1042	1009	1.18
18	A'	1002	970	0.12
19	A'	973	942	3.13
20	A'	969	938	4.19
21	A'	802	776	88.95
22	A'	765	741	10.77
23	A'	717	695	33.86
24	A'	561	543	10.28
25	A'	493	477	6.36
26	A'	307	298	0.20
27	A'	135	131	1.31
28	A"	3186	3086	67.87
29	A"	3157	3057	2.16
30	A"	3122	3023	72.27
31	A"	3081	2984	9.18
32	A"	1627	1576	0.94
33	A"	1505	1457	11.68
34	A"	1473	1427	7.29
35	A"	1382	1339	0.35
36	A"	1360	1317	0.08
37	A"	1270	1229	0.18
38	A"	1185	1148	0.06
39	A"	1120	1085	4.42
40	A"	1054	1021	5.09
41	A"	1029	996	0.02
42	A"	900	872	0.01
43	A"	798	773	1.88
44	A"	623	603	0.11
45	A"	414	401	0.00
46	A"	344	333	0.09
47	A"	216	209	0.02
48	A"	35	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34442.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 33354.2 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 B3LYP/CEP-31G

A	B	C
0.14547	0.04721	0.03912

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.507	0.000
C2	-0.243	-0.223	1.229
C3	-0.243	-1.645	1.230
C4	-0.242	-2.362	0.000
C5	-0.243	-1.645	-1.230
C6	-0.243	-0.223	-1.229
C7	-0.193	2.039	0.000
C8	1.273	2.582	0.000
H9	-0.248	0.322	2.177
H10	-0.247	-2.188	2.180
H11	-0.244	-3.455	0.000
H12	-0.247	-2.188	-2.180
H13	-0.248	0.322	-2.177
H14	-0.722	2.431	-0.887
H15	-0.722	2.431	0.887
H16	1.822	2.232	0.892
H17	1.822	2.232	-0.892
H18	1.283	3.687	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		1.4287	2.4786	2.8685	2.4786	1.4287	1.5328	2.5687	2.1853	3.4657	3.9617	3.4657	2.1853	2.1727	2.1727	2.8331	2.8331	3.5269
C2	1.4287		1.4226	2.4669	2.8406	2.4572	2.5740	3.4167	1.0939	2.1832	3.4580	3.9342	3.4493	3.4272	2.7177	3.2253	3.8451	4.3734
C3	2.4786	1.4226		1.4236	2.4601	2.8406	3.8842	4.6563	2.1831	1.0936	2.1883	3.4525	3.9344	4.6179	4.1182	4.4057	4.8783	5.6815
C4	2.8685	2.4669	1.4236		1.4236	2.4669	4.4009	5.1709	3.4558	2.1865	1.0932	2.1865	3.4558	4.8975	4.8975	5.1145	5.1145	6.2386
C5	2.4786	2.8406	2.4601	1.4236		1.4226	3.8842	4.6563	3.9344	3.4525	2.1883	1.0936	2.1831	4.1182	4.6179	4.8783	4.4057	5.6815
C6	1.4287	2.4572	2.8406	2.4669	1.4226		2.5740	3.4167	3.4493	3.9342	3.4580	2.1832	1.0939	2.7177	3.4272	3.8451	3.2253	4.3734
C7	1.5328	2.5740	3.8842	4.4009	3.8842	2.5740		1.5634	2.7736	4.7558	5.4940	4.7558	2.7736	1.1047	1.1047	2.2123	2.2123	2.2129
C8	2.5687	3.4167	4.6563	5.1709	4.6563	3.4167	1.5634		3.4879	5.4604	6.2249	5.4604	3.4879	2.1884	2.1884	1.1046	1.1046	1.1054
H9	2.1853	1.0939	2.1831	3.4558	3.9344	3.4493	2.7736	3.4879		2.5095	4.3594	5.0280	4.3549	3.7502	2.5174	3.0966	4.1661	4.2913
H10	3.4657	2.1832	1.0936	2.1865	3.4525	3.9342	4.7558	5.4604	2.5095		2.5211	4.3591	5.0280	5.5642	4.8194	5.0473	5.7663	6.4508
H11	3.9617	3.4580	2.1883	1.0932	2.1883	3.4580	5.4940	6.2249	4.3594	2.5211		2.5211	4.3594	5.9714	5.9714	6.1159	6.1159	7.3040
H12	3.4657	3.9342	3.4525	2.1865	1.0936	2.1832	4.7558	5.4604	5.0280	4.3591	2.5211		2.5095	4.8194	5.5642	5.7663	5.0473	6.4508
H13	2.1853	3.4493	3.9344	3.4558	2.1831	1.0939	2.7736	3.4879	4.3549	5.0280	4.3594	2.5095		2.5174	3.7502	4.1661	3.0966	4.2913
H14	2.1727	3.4272	4.6179	4.8975	4.1182	2.7177	1.1047	2.1884	3.7502	5.5642	5.9714	4.8194	2.5174		1.7744	3.1109	2.5520	2.5270
H15	2.1727	2.7177	4.1182	4.8975	4.6179	3.4272	1.1047	2.1884	2.5174	4.8194	5.9714	5.5642	3.7502	1.7744		2.5520	3.1109	2.5270
H16	2.8331	3.2253	4.4057	5.1145	4.8783	3.8451	2.2123	1.1046	3.0966	5.0473	6.1159	5.7663	4.1661	3.1109	2.5520		1.7835	1.7905
H17	2.8331	3.8451	4.8783	5.1145	4.4057	3.2253	2.2123	1.1046	4.1661	5.7663	6.1159	5.0473	3.0966	2.5520	3.1109	1.7835		1.7905
H18	3.5269	4.3734	5.6815	6.2386	5.6815	4.3734	2.2129	1.1054	4.2913	6.4508	7.3040	6.4508	4.2913	2.5270	2.5270	1.7905	1.7905

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.752	C1	C2	H9	119.469
C1	C6	C5	120.752	C1	C6	H13	119.469
C1	C7	C8	112.118	C1	C7	H14	109.862
C1	C7	H15	109.862	C2	C1	C6	118.614
C2	C1	C7	120.680	C2	C3	C4	120.166
C2	C3	H10	119.809	C3	C2	H9	119.779
C3	C4	C5	119.551	C3	C4	H11	120.225
C4	C3	H10	120.025	C4	C5	C6	120.166
C4	C5	H12	120.025	C5	C4	H11	120.225
C5	C6	H13	119.779	C6	C1	C7	120.680
C6	C5	H12	119.809	C7	C8	H16	110.864
C7	C8	H17	110.864	C7	C8	H18	110.861
C8	C7	H14	108.999	C8	C7	H15	108.999
H14	C7	H15	106.851	H16	C8	H17	107.675
H16	C8	H18	108.228	H17	C8	H18	108.228

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.044
2	C	-0.174
3	C	-0.383
4	C	-0.248
5	C	-0.383
6	C	-0.174
7	C	-0.368
8	C	-0.486
9	H	0.303
10	H	0.272
11	H	0.270
12	H	0.272
13	H	0.303
14	H	0.145
15	H	0.145
16	H	0.152
17	H	0.152
18	H	0.156

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

	x	y	z	Total
	0.107	0.422	0.000	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.042	-0.065	0.000
y	-0.065	-44.057	0.000
z	0.000	0.000	-44.103

Traceless
	x	y	z
x	-8.962	-0.065	0.000
y	-0.065	4.516	0.000
z	0.000	0.000	4.446

Polar
3z²-r²	8.892
x²-y²	-8.985
xy	-0.065
xz	0.000
yz	0.000

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

	x	y	z
x	6.996	0.756	0.000
y	0.756	15.820	0.000
z	0.000	0.000	13.027

<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/CEP-31G

States and conformations

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All results from a given calculation for C6H5CH2CH3 (Ethylbenzene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)