CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-307.079293
Energy at 298.15K	-307.089338
Nuclear repulsion energy	337.487547

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3105	1.46
2	A'	3525	3098	4.11
3	A'	3508	3083	3.38
4	A'	3492	3069	0.21
5	A'	3389	2978	2.58
6	A'	3358	2952	1.79
7	A'	1792	1575	4.40
8	A'	1706	1500	2.60
9	A'	1672	1470	1.45
10	A'	1657	1456	18.40
11	A'	1583	1391	1.02
12	A'	1496	1314	10.23
13	A'	1329	1168	0.33
14	A'	1277	1123	0.10
15	A'	1188	1044	7.64
16	A'	1126	990	0.06
17	A'	1076	946	1.53
18	A'	1075	945	0.42
19	A'	1073	943	2.46
20	A'	990	870	0.80
21	A'	836	735	2.63
22	A'	810	712	12.89
23	A'	758	666	12.44
24	A'	591	520	2.03
25	A'	520	457	2.00
26	A'	323	284	0.09
27	A'	142	125	0.39
28	A"	3538	3109	0.90
29	A"	3514	3088	9.48
30	A"	3500	3076	0.19
31	A"	3500	3076	0.22
32	A"	1769	1555	0.85
33	A"	1696	1491	4.38
34	A"	1603	1409	13.37
35	A"	1450	1275	0.08
36	A"	1409	1238	0.11
37	A"	1363	1198	0.29
38	A"	1256	1104	0.05
39	A"	1201	1056	0.28
40	A"	1143	1005	0.16
41	A"	1059	931	0.00
42	A"	924	812	0.01
43	A"	860	756	3.68
44	A"	662	582	0.03
45	A"	432	380	0.00
46	A"	355	312	0.11
47	A"	213	187	0.02
48	A"	31	28	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37651.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 33091.6 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 mPW1PW91/STO-3G

A	B	C
0.14955	0.04800	0.03983

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.489	0.000
C2	-0.233	-0.230	1.210
C3	-0.233	-1.631	1.212
C4	-0.232	-2.336	0.000
C5	-0.233	-1.631	-1.212
C6	-0.233	-0.230	-1.210
C7	-0.205	2.023	0.000
C8	1.243	2.579	0.000
H9	-0.237	0.315	2.160
H10	-0.235	-2.175	2.162
H11	-0.234	-3.431	0.000
H12	-0.235	-2.175	-2.162
H13	-0.237	0.315	-2.160
H14	-0.734	2.398	-0.889
H15	-0.734	2.398	0.889
H16	1.789	2.238	0.890
H17	1.789	2.238	-0.890
H18	1.229	3.677	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		1.4077	2.4419	2.8249	2.4419	1.4077	1.5336	2.5593	2.1674	3.4314	3.9200	3.4314	2.1674	2.1641	2.1641	2.8183	2.8183	3.5074
C2	1.4077		1.4010	2.4287	2.7978	2.4203	2.5571	3.3961	1.0956	2.1657	3.4220	3.8933	3.4144	3.4004	2.6946	3.2065	3.8194	4.3433
C3	2.4419	1.4010		1.4017	2.4233	2.7978	3.8492	4.6228	2.1651	1.0955	2.1697	3.4176	3.8934	4.5711	4.0728	4.3774	4.8449	5.6371
C4	2.8249	2.4287	1.4017		1.4017	2.4287	4.3584	5.1314	3.4198	2.1684	1.0951	2.1684	3.4198	4.8425	4.8425	5.0792	5.0792	6.1875
C5	2.4419	2.7978	2.4233	1.4017		1.4010	3.8492	4.6228	3.8934	3.4176	2.1697	1.0955	2.1651	4.0728	4.5711	4.8449	4.3774	5.6371
C6	1.4077	2.4203	2.7978	2.4287	1.4010		2.5571	3.3961	3.4144	3.8933	3.4220	2.1657	1.0956	2.6946	3.4004	3.8194	3.2065	4.3433
C7	1.5336	2.5571	3.8492	4.3584	3.8492	2.5571		1.5511	2.7538	4.7220	5.4535	4.7220	2.7538	1.1007	1.1007	2.1933	2.1933	2.1889
C8	2.5593	3.3961	4.6228	5.1314	4.6228	3.3961	1.5511		3.4616	5.4280	6.1887	5.4280	3.4616	2.1757	2.1757	1.0975	1.0975	1.0980
H9	2.1674	1.0956	2.1651	3.4198	3.8934	3.4144	2.7538	3.4616		2.4903	4.3244	4.9888	4.3209	3.7260	2.4905	3.0686	4.1356	4.2563
H10	3.4314	2.1657	1.0955	2.1684	3.4176	3.8933	4.7220	5.4280	2.4903		2.5006	4.3248	4.9888	5.5201	4.7733	5.0194	5.7349	6.4081
H11	3.9200	3.4220	2.1697	1.0951	2.1697	3.4220	5.4535	6.1887	4.3244	2.5006		2.5006	4.3244	5.9173	5.9173	6.0847	6.0847	7.2567
H12	3.4314	3.8933	3.4176	2.1684	1.0955	2.1657	4.7220	5.4280	4.9888	4.3248	2.5006		2.4903	4.7733	5.5201	5.7349	5.0194	6.4081
H13	2.1674	3.4144	3.8934	3.4198	2.1651	1.0956	2.7538	3.4616	4.3209	4.9888	4.3244	2.4903		2.4905	3.7260	4.1356	3.0686	4.2563
H14	2.1641	3.4004	4.5711	4.8425	4.0728	2.6946	1.1007	2.1757	3.7260	5.5201	5.9173	4.7733	2.4905		1.7775	3.0908	2.5280	2.5059
H15	2.1641	2.6946	4.0728	4.8425	4.5711	3.4004	1.1007	2.1757	2.4905	4.7733	5.9173	5.5201	3.7260	1.7775		2.5280	3.0908	2.5059
H16	2.8183	3.2065	4.3774	5.0792	4.8449	3.8194	2.1933	1.0975	3.0686	5.0194	6.0847	5.7349	4.1356	3.0908	2.5280		1.7791	1.7815
H17	2.8183	3.8194	4.8449	5.0792	4.3774	3.2065	2.1933	1.0975	4.1356	5.7349	6.0847	5.0194	3.0686	2.5280	3.0908	1.7791		1.7815
H18	3.5074	4.3433	5.6371	6.1875	5.6371	4.3433	2.1889	1.0980	4.2563	6.4081	7.2567	6.4081	4.2563	2.5059	2.5059	1.7815	1.7815

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.781	C1	C2	H9	119.439
C1	C6	C5	120.781	C1	C6	H13	119.439
C1	C7	C8	112.130	C1	C7	H14	109.372
C1	C7	H15	109.372	C2	C1	C6	118.559
C2	C1	C7	120.713	C2	C3	C4	120.126
C2	C3	H10	119.845	C3	C2	H9	119.780
C3	C4	C5	119.627	C3	C4	H11	120.186
C4	C3	H10	120.029	C4	C5	C6	120.126
C4	C5	H12	120.029	C5	C4	H11	120.186
C5	C6	H13	119.780	C6	C1	C7	120.713
C6	C5	H12	119.845	C7	C8	H16	110.637
C7	C8	H17	110.637	C7	C8	H18	110.269
C8	C7	H14	109.085	C8	C7	H15	109.085
H14	C7	H15	107.692	H16	C8	H17	108.288
H16	C8	H18	108.468	H17	C8	H18	108.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	-0.089
3	C	-0.085
4	C	-0.087
5	C	-0.085
6	C	-0.089
7	C	-0.142
8	C	-0.228
9	H	0.079
10	H	0.082
11	H	0.082
12	H	0.082
13	H	0.079
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.079

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

	x	y	z	Total
	0.072	0.365	0.000	0.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.375	-0.013	0.000
y	-0.013	-42.262	0.000
z	0.000	0.000	-42.441

Traceless
	x	y	z
x	-5.023	-0.013	0.000
y	-0.013	2.646	0.000
z	0.000	0.000	2.378

Polar
3z²-r²	4.755
x²-y²	-5.113
xy	-0.013
xz	0.000
yz	0.000

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

	x	y	z
x	2.596	0.333	0.000
y	0.333	9.754	0.000
z	0.000	0.000	8.137

<r²> (average value of r²) Å²

<r²>	292.926
(<r²>)^1/2	17.115

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)