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	-310.777220
Energy at 298.15K	-310.787596
Nuclear repulsion energy	339.867446

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'	3217	3083	17.75
2	A'	3195	3062	5.34
3	A'	3179	3047	9.83
4	A'	3135	3004	39.54
5	A'	3053	2926	36.81
6	A'	3052	2925	25.30
7	A'	1674	1605	4.98
8	A'	1542	1477	12.15
9	A'	1515	1452	2.69
10	A'	1495	1433	1.09
11	A'	1412	1354	1.69
12	A'	1356	1300	3.06
13	A'	1233	1182	0.27
14	A'	1206	1156	0.16
15	A'	1088	1042	8.74
16	A'	1061	1017	2.84
17	A'	1016	973	0.21
18	A'	996	955	0.09
19	A'	985	944	2.47
20	A'	921	883	1.43
21	A'	787	754	5.50
22	A'	767	735	23.19
23	A'	715	685	28.84
24	A'	564	540	5.77
25	A'	500	479	3.87
26	A'	309	296	0.26
27	A'	135	129	0.59
28	A"	3204	3070	36.43
29	A"	3181	3048	6.41
30	A"	3139	3009	28.78
31	A"	3095	2966	9.08
32	A"	1652	1583	0.77
33	A"	1503	1441	8.89
34	A"	1495	1433	5.21
35	A"	1379	1322	0.23
36	A"	1357	1301	0.38
37	A"	1274	1221	0.07
38	A"	1185	1135	0.05
39	A"	1125	1078	3.43
40	A"	1060	1016	2.26
41	A"	972	931	0.01
42	A"	859	823	0.01
43	A"	789	757	0.96
44	A"	632	606	0.04
45	A"	413	396	0.00
46	A"	354	340	0.06
47	A"	220	211	0.01
48	A"	40	38	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34515.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 33080.0 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
0.15166	0.04871	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	-0.235	-0.226	1.201
C3	-0.235	-1.619	1.204
C4	-0.234	-2.321	0.000
C5	-0.235	-1.619	-1.204
C6	-0.235	-0.226	-1.201
C7	-0.191	2.002	0.000
C8	1.239	2.555	0.000
H9	-0.241	0.315	2.145
H10	-0.241	-2.157	2.148
H11	-0.238	-3.408	0.000
H12	-0.241	-2.157	-2.148
H13	-0.241	0.315	-2.145
H14	-0.726	2.383	-0.878
H15	-0.726	2.383	0.878
H16	1.791	2.216	0.883
H17	1.791	2.216	-0.883
H18	1.238	3.650	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		1.3994	2.4309	2.8140	2.4309	1.3994	1.5102	2.5346	2.1523	3.4112	3.9004	3.4112	2.1523	2.1417	2.1417	2.8015	2.8015	3.4838
C2	1.3994		1.3933	2.4152	2.7792	2.4017	2.5314	3.3691	1.0881	2.1511	3.4010	3.8660	3.3892	3.3718	2.6742	3.1888	3.7960	4.3170
C3	2.4309	1.3933		1.3938	2.4079	2.7792	3.8165	4.5879	2.1509	1.0868	2.1561	3.3951	3.8673	4.5379	4.0453	4.3493	4.8133	5.6024
C4	2.8140	2.4152	1.3938		1.3938	2.4152	4.3238	5.0944	3.3987	2.1545	1.0864	2.1545	3.3987	4.8108	4.8108	5.0467	5.0467	6.1504
C5	2.4309	2.7792	2.4079	1.3938		1.3933	3.8165	4.5879	3.8673	3.3951	2.1561	1.0868	2.1509	4.0453	4.5379	4.8133	4.3493	5.6024
C6	1.3994	2.4017	2.7792	2.4152	1.3933		2.5314	3.3691	3.3892	3.8660	3.4010	2.1511	1.0881	2.6742	3.3718	3.7960	3.1888	4.3170
C7	1.5102	2.5314	3.8165	4.3238	3.8165	2.5314		1.5335	2.7294	4.6816	5.4101	4.6816	2.7294	1.0967	1.0967	2.1798	2.1798	2.1814
C8	2.5346	3.3691	4.5879	5.0944	4.5879	3.3691	1.5335		3.4366	5.3862	6.1432	5.3862	3.4366	2.1597	2.1597	1.0947	1.0947	1.0950
H9	2.1523	1.0881	2.1509	3.3987	3.8673	3.3892	2.7294	3.4366		2.4722	4.2965	4.9540	4.2898	3.6947	2.4732	3.0551	4.1120	4.2322
H10	3.4112	2.1511	1.0868	2.1545	3.3951	3.8660	4.6816	5.3862	2.4722		2.4857	4.2964	4.9540	5.4779	4.7394	4.9852	5.6955	6.3661
H11	3.9004	3.4010	2.1561	1.0864	2.1561	3.4010	5.4101	6.1432	4.2965	2.4857		2.4857	4.2965	5.8773	5.8773	6.0434	6.0434	7.2107
H12	3.4112	3.8660	3.3951	2.1545	1.0868	2.1511	4.6816	5.3862	4.9540	4.2964	2.4857		2.4722	4.7394	5.4779	5.6955	4.9852	6.3661
H13	2.1523	3.3892	3.8673	3.3987	2.1509	1.0881	2.7294	3.4366	4.2898	4.9540	4.2965	2.4722		2.4732	3.6947	4.1120	3.0551	4.2322
H14	2.1417	3.3718	4.5379	4.8108	4.0453	2.6742	1.0967	2.1597	3.6947	5.4779	5.8773	4.7394	2.4732		1.7562	3.0763	2.5224	2.4972
H15	2.1417	2.6742	4.0453	4.8108	4.5379	3.3718	1.0967	2.1597	2.4732	4.7394	5.8773	5.4779	3.6947	1.7562		2.5224	3.0763	2.4972
H16	2.8015	3.1888	4.3493	5.0467	4.8133	3.7960	2.1798	1.0947	3.0551	4.9852	6.0434	5.6955	4.1120	3.0763	2.5224		1.7657	1.7723
H17	2.8015	3.7960	4.8133	5.0467	4.3493	3.1888	2.1798	1.0947	4.1120	5.6955	6.0434	4.9852	3.0551	2.5224	3.0763	1.7657		1.7723
H18	3.4838	4.3170	5.6024	6.1504	5.6024	4.3170	2.1814	1.0950	4.2322	6.3661	7.2107	6.3661	4.2322	2.4972	2.4972	1.7723	1.7723

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.021	C1	C2	H9	119.297
C1	C6	C5	121.021	C1	C6	H13	119.297
C1	C7	C8	112.766	C1	C7	H14	109.464
C1	C7	H15	109.464	C2	C1	C6	118.213
C2	C1	C7	120.881	C2	C3	C4	120.126
C2	C3	H10	119.800	C3	C2	H9	119.682
C3	C4	C5	119.494	C3	C4	H11	120.253
C4	C3	H10	120.074	C4	C5	C6	120.126
C4	C5	H12	120.074	C5	C4	H11	120.253
C5	C6	H13	119.682	C6	C1	C7	120.881
C6	C5	H12	119.800	C7	C8	H16	110.978
C7	C8	H17	110.978	C7	C8	H18	111.079
C8	C7	H14	109.276	C8	C7	H15	109.276
H14	C7	H15	106.395	H16	C8	H17	107.514
H16	C8	H18	108.074	H17	C8	H18	108.074

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.103
2	C	-0.147
3	C	-0.120
4	C	-0.124
5	C	-0.120
6	C	-0.147
7	C	-0.302
8	C	-0.378
9	H	0.111
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.111
14	H	0.130
15	H	0.130
16	H	0.135
17	H	0.135
18	H	0.127

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

	x	y	z	Total
	0.065	0.316	0.000	0.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.545	-0.020	0.000
y	-0.020	-44.050	0.000
z	0.000	0.000	-44.163

Traceless
	x	y	z
x	-7.439	-0.020	0.000
y	-0.020	3.804	0.000
z	0.000	0.000	3.635

Polar
3z²-r²	7.270
x²-y²	-7.495
xy	-0.020
xz	0.000
yz	0.000

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

	x	y	z
x	6.422	0.677	0.000
y	0.677	15.715	0.000
z	0.000	0.000	12.910

<r²> (average value of r²) Å²

<r²>	290.743
(<r²>)^1/2	17.051

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)