CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-310.763259
Energy at 298.15K	-310.773618
Nuclear repulsion energy	339.790067

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3079	19.96
2	A'	3197	3058	6.10
3	A'	3181	3043	10.59
4	A'	3134	2999	41.85
5	A'	3057	2924	34.00
6	A'	3054	2922	29.70
7	A'	1677	1605	4.76
8	A'	1549	1482	12.22
9	A'	1532	1466	2.77
10	A'	1512	1447	1.07
11	A'	1428	1366	1.85
12	A'	1368	1308	3.29
13	A'	1238	1185	0.22
14	A'	1213	1161	0.17
15	A'	1094	1047	9.12
16	A'	1064	1018	2.76
17	A'	1017	973	0.20
18	A'	994	951	0.16
19	A'	989	946	2.35
20	A'	920	881	1.56
21	A'	788	754	5.51
22	A'	768	735	24.72
23	A'	715	684	29.79
24	A'	564	540	5.89
25	A'	500	479	3.93
26	A'	310	296	0.27
27	A'	135	129	0.61
28	A"	3206	3067	40.85
29	A"	3182	3045	7.16
30	A"	3140	3004	30.13
31	A"	3094	2960	9.74
32	A"	1655	1584	0.77
33	A"	1520	1454	8.92
34	A"	1502	1437	5.61
35	A"	1381	1322	0.23
36	A"	1366	1307	0.36
37	A"	1283	1228	0.07
38	A"	1191	1140	0.05
39	A"	1131	1082	3.11
40	A"	1066	1020	2.36
41	A"	967	925	0.00
42	A"	859	822	0.01
43	A"	794	760	0.95
44	A"	633	606	0.04
45	A"	413	395	0.00
46	A"	354	339	0.06
47	A"	221	212	0.01
48	A"	40	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34607.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33108.9 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 B3PW91/6-31G*

A	B	C
0.15158	0.04870	0.04041

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.493	0.000
C2	-0.236	-0.226	1.201
C3	-0.236	-1.619	1.204
C4	-0.235	-2.321	0.000
C5	-0.236	-1.619	-1.204
C6	-0.236	-0.226	-1.201
C7	-0.191	2.003	0.000
C8	1.240	2.555	0.000
H9	-0.241	0.315	2.146
H10	-0.241	-2.157	2.149
H11	-0.238	-3.409	0.000
H12	-0.241	-2.157	-2.149
H13	-0.241	0.315	-2.146
H14	-0.725	2.385	-0.879
H15	-0.725	2.385	0.879
H16	1.792	2.215	0.884
H17	1.792	2.215	-0.884
H18	1.239	3.651	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		1.3995	2.4313	2.8145	2.4313	1.3995	1.5105	2.5346	2.1530	3.4121	3.9016	3.4121	2.1530	2.1436	2.1436	2.8018	2.8018	3.4845
C2	1.3995		1.3935	2.4156	2.7795	2.4017	2.5318	3.3690	1.0887	2.1518	3.4020	3.8670	3.3900	3.3738	2.6760	3.1886	3.7965	4.3178
C3	2.4313	1.3935		1.3940	2.4082	2.7795	3.8172	4.5879	2.1515	1.0874	2.1569	3.3961	3.8682	4.5404	4.0474	4.3489	4.8136	5.6033
C4	2.8145	2.4156	1.3940		1.3940	2.4156	4.3246	5.0944	3.3996	2.1553	1.0871	2.1553	3.3996	4.8133	4.8133	5.0466	5.0466	6.1515
C5	2.4313	2.7795	2.4082	1.3940		1.3935	3.8172	4.5879	3.8682	3.3961	2.1569	1.0874	2.1515	4.0474	4.5404	4.8136	4.3489	5.6033
C6	1.3995	2.4017	2.7795	2.4156	1.3935		2.5318	3.3690	3.3900	3.8670	3.4020	2.1518	1.0887	2.6760	3.3738	3.7965	3.1886	4.3178
C7	1.5105	2.5318	3.8172	4.3246	3.8172	2.5318		1.5339	2.7302	4.6827	5.4117	4.6827	2.7302	1.0976	1.0976	2.1810	2.1810	2.1818
C8	2.5346	3.3690	4.5879	5.0944	4.5879	3.3690	1.5339		3.4371	5.3865	6.1438	5.3865	3.4371	2.1600	2.1600	1.0957	1.0957	1.0962
H9	2.1530	1.0887	2.1515	3.3996	3.8682	3.3900	2.7302	3.4371		2.4726	4.2979	4.9556	4.2913	3.6969	2.4746	3.0551	4.1134	4.2332
H10	3.4121	2.1518	1.0874	2.1553	3.3961	3.8670	4.6827	5.3865	2.4726		2.4868	4.2981	4.9556	5.4808	4.7417	4.9849	5.6962	6.3673
H11	3.9016	3.4020	2.1569	1.0871	2.1569	3.4020	5.4117	6.1438	4.2979	2.4868		2.4868	4.2979	5.8805	5.8805	6.0438	6.0438	7.2123
H12	3.4121	3.8670	3.3961	2.1553	1.0874	2.1518	4.6827	5.3865	4.9556	4.2981	2.4868		2.4726	4.7417	5.4808	5.6962	4.9849	6.3673
H13	2.1530	3.3900	3.8682	3.3996	2.1515	1.0887	2.7302	3.4371	4.2913	4.9556	4.2979	2.4726		2.4746	3.6969	4.1134	3.0551	4.2332
H14	2.1436	3.3738	4.5404	4.8133	4.0474	2.6760	1.0976	2.1600	3.6969	5.4808	5.8805	4.7417	2.4746		1.7578	3.0778	2.5230	2.4967
H15	2.1436	2.6760	4.0474	4.8133	4.5404	3.3738	1.0976	2.1600	2.4746	4.7417	5.8805	5.4808	3.6969	1.7578		2.5230	3.0778	2.4967
H16	2.8018	3.1886	4.3489	5.0466	4.8136	3.7965	2.1810	1.0957	3.0551	4.9849	6.0438	5.6962	4.1134	3.0778	2.5230		1.7678	1.7743
H17	2.8018	3.7965	4.8136	5.0466	4.3489	3.1886	2.1810	1.0957	4.1134	5.6962	6.0438	4.9849	3.0551	2.5230	3.0778	1.7678		1.7743
H18	3.4845	4.3178	5.6033	6.1515	5.6033	4.3178	2.1818	1.0962	4.2332	6.3673	7.2123	6.3673	4.2332	2.4967	2.4967	1.7743	1.7743

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.031	C1	C2	H9	119.305
C1	C6	C5	121.031	C1	C6	H13	119.305
C1	C7	C8	112.722	C1	C7	H14	109.538
C1	C7	H15	109.538	C2	C1	C6	118.205
C2	C1	C7	120.886	C2	C3	C4	120.123
C2	C3	H10	119.793	C3	C2	H9	119.663
C3	C4	C5	119.487	C3	C4	H11	120.256
C4	C3	H10	120.083	C4	C5	C6	120.123
C4	C5	H12	120.083	C5	C4	H11	120.256
C5	C6	H13	119.663	C6	C1	C7	120.886
C6	C5	H12	119.793	C7	C8	H16	110.977
C7	C8	H17	110.977	C7	C8	H18	111.016
C8	C7	H14	109.219	C8	C7	H15	109.219
H14	C7	H15	106.407	H16	C8	H17	107.545
H16	C8	H18	108.093	H17	C8	H18	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.206
3	C	-0.161
4	C	-0.166
5	C	-0.161
6	C	-0.206
7	C	-0.394
8	C	-0.500
9	H	0.154
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.154
14	H	0.170
15	H	0.170
16	H	0.173
17	H	0.173
18	H	0.167

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

	x	y	z	Total
	0.058	0.301	0.000	0.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.643	-0.044	0.000
y	-0.044	-44.005	0.000
z	0.000	0.000	-44.079

Traceless
	x	y	z
x	-7.601	-0.044	0.000
y	-0.044	3.856	0.000
z	0.000	0.000	3.745

Polar
3z²-r²	7.490
x²-y²	-7.638
xy	-0.044
xz	0.000
yz	0.000

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

	x	y	z
x	6.311	0.666	0.000
y	0.666	15.585	0.000
z	0.000	0.000	12.803

<r²> (average value of r²) Å²

<r²>	290.821
(<r²>)^1/2	17.053

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)