CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-310.452147
Energy at 298.15K	-310.462295
Nuclear repulsion energy	337.935797

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3094	20.51
2	A'	3116	3072	5.09
3	A'	3100	3056	11.45
4	A'	3062	3018	39.47
5	A'	2984	2942	33.48
6	A'	2976	2933	28.98
7	A'	1621	1598	4.56
8	A'	1501	1480	10.62
9	A'	1489	1468	2.14
10	A'	1466	1445	1.17
11	A'	1381	1362	1.61
12	A'	1321	1302	3.27
13	A'	1204	1187	0.44
14	A'	1179	1162	0.15
15	A'	1061	1045	9.40
16	A'	1035	1020	2.55
17	A'	989	975	0.19
18	A'	963	949	2.70
19	A'	950	937	0.08
20	A'	882	869	1.35
21	A'	766	755	3.16
22	A'	743	732	22.43
23	A'	691	681	27.48
24	A'	548	540	5.13
25	A'	487	480	3.71
26	A'	300	296	0.26
27	A'	130	129	0.56
28	A"	3125	3081	40.22
29	A"	3101	3057	8.25
30	A"	3065	3022	27.59
31	A"	3016	2973	10.08
32	A"	1601	1578	0.55
33	A"	1477	1456	8.73
34	A"	1457	1436	4.54
35	A"	1368	1348	0.27
36	A"	1322	1303	0.38
37	A"	1247	1229	0.08
38	A"	1158	1142	0.04
39	A"	1099	1083	2.91
40	A"	1035	1021	2.35
41	A"	922	908	0.00
42	A"	827	815	0.02
43	A"	774	763	0.99
44	A"	616	607	0.04
45	A"	400	394	0.00
46	A"	346	342	0.05
47	A"	219	216	0.01
48	A"	38	37	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33647.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33166.4 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 PBEPBE/6-31G*

A	B	C
0.14962	0.04827	0.04003

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.498	0.000
C2	-0.238	-0.225	1.208
C3	-0.238	-1.626	1.212
C4	-0.237	-2.332	0.000
C5	-0.238	-1.626	-1.212
C6	-0.238	-0.225	-1.208
C7	-0.189	2.013	0.000
C8	1.251	2.560	0.000
H9	-0.244	0.322	2.159
H10	-0.244	-2.168	2.163
H11	-0.241	-3.427	0.000
H12	-0.244	-2.168	-2.163
H13	-0.244	0.322	-2.159
H14	-0.726	2.401	-0.886
H15	-0.726	2.401	0.886
H16	1.804	2.214	0.890
H17	1.804	2.214	-0.890
H18	1.256	3.664	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		1.4080	2.4457	2.8308	2.4457	1.4080	1.5155	2.5427	2.1664	3.4338	3.9258	3.4338	2.1664	2.1546	2.1546	2.8111	2.8111	3.5002
C2	1.4080		1.4017	2.4297	2.7964	2.4165	2.5435	3.3812	1.0968	2.1658	3.4233	3.8918	3.4115	3.3933	2.6894	3.1968	3.8106	4.3375
C3	2.4457	1.4017		1.4024	2.4231	2.7964	3.8359	4.6056	2.1665	1.0954	2.1708	3.4181	3.8932	4.5664	4.0692	4.3614	4.8306	5.6292
C4	2.8308	2.4297	1.4024		1.4024	2.4297	4.3458	5.1141	3.4218	2.1695	1.0950	2.1695	3.4218	4.8400	4.8400	5.0627	5.0627	6.1797
C5	2.4457	2.7964	2.4231	1.4024		1.4017	3.8359	4.6056	3.8932	3.4181	2.1708	1.0954	2.1665	4.0692	4.5664	4.8306	4.3614	5.6292
C6	1.4080	2.4165	2.7964	2.4297	1.4017		2.5435	3.3812	3.4115	3.8918	3.4233	2.1658	1.0968	2.6894	3.3933	3.8106	3.1968	4.3375
C7	1.5155	2.5435	3.8359	4.3458	3.8359	2.5435		1.5407	2.7431	4.7082	5.4408	4.7082	2.7431	1.1057	1.1057	2.1923	2.1923	2.1944
C8	2.5427	3.3812	4.6056	5.1141	4.6056	3.3812	1.5407		3.4505	5.4105	6.1708	5.4105	3.4505	2.1719	2.1719	1.1036	1.1036	1.1038
H9	2.1664	1.0968	2.1665	3.4218	3.8932	3.4115	2.7431	3.4505		2.4904	4.3268	4.9886	4.3183	3.7182	2.4847	3.0635	4.1318	4.2522
H10	3.4338	2.1658	1.0954	2.1695	3.4181	3.8918	4.7082	5.4105	2.4904		2.5031	4.3266	4.9886	5.5141	4.7685	5.0022	5.7204	6.3990
H11	3.9258	3.4233	2.1708	1.0950	2.1708	3.4233	5.4408	6.1708	4.3268	2.5031		2.5031	4.3268	5.9149	5.9149	6.0665	6.0665	7.2479
H12	3.4338	3.8918	3.4181	2.1695	1.0954	2.1658	4.7082	5.4105	4.9886	4.3266	2.5031		2.4904	4.7685	5.5141	5.7204	5.0022	6.3990
H13	2.1664	3.4115	3.8932	3.4218	2.1665	1.0968	2.7431	3.4505	4.3183	4.9886	4.3268	2.4904		2.4847	3.7182	4.1318	3.0635	4.2522
H14	2.1546	3.3933	4.5664	4.8400	4.0692	2.6894	1.1057	2.1719	3.7182	5.5141	5.9149	4.7685	2.4847		1.7718	3.0965	2.5366	2.5118
H15	2.1546	2.6894	4.0692	4.8400	4.5664	3.3933	1.1057	2.1719	2.4847	4.7685	5.9149	5.5141	3.7182	1.7718		2.5366	3.0965	2.5118
H16	2.8111	3.1968	4.3614	5.0627	4.8306	3.8106	2.1923	1.1036	3.0635	5.0022	6.0665	5.7204	4.1318	3.0965	2.5366		1.7800	1.7874
H17	2.8111	3.8106	4.8306	5.0627	4.3614	3.1968	2.1923	1.1036	4.1318	5.7204	6.0665	5.0022	3.0635	2.5366	3.0965	1.7800		1.7874
H18	3.5002	4.3375	5.6292	6.1797	5.6292	4.3375	2.1944	1.1038	4.2522	6.3990	7.2479	6.3990	4.2522	2.5118	2.5118	1.7874	1.7874

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.025	C1	C2	H9	119.220
C1	C6	C5	121.025	C1	C6	H13	119.220
C1	C7	C8	112.606	C1	C7	H14	109.574
C1	C7	H15	109.574	C2	C1	C6	118.218
C2	C1	C7	120.876	C2	C3	C4	120.107
C2	C3	H10	119.802	C3	C2	H9	119.754
C3	C4	C5	119.518	C3	C4	H11	120.241
C4	C3	H10	120.091	C4	C5	C6	120.107
C4	C5	H12	120.091	C5	C4	H11	120.241
C5	C6	H13	119.754	C6	C1	C7	120.876
C6	C5	H12	119.802	C7	C8	H16	110.927
C7	C8	H17	110.927	C7	C8	H18	111.077
C8	C7	H14	109.206	C8	C7	H15	109.206
H14	C7	H15	106.488	H16	C8	H17	107.503
H16	C8	H18	108.134	H17	C8	H18	108.134

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.179
2	C	-0.185
3	C	-0.137
4	C	-0.140
5	C	-0.137
6	C	-0.185
7	C	-0.380
8	C	-0.474
9	H	0.128
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.128
14	H	0.157
15	H	0.157
16	H	0.164
17	H	0.164
18	H	0.158

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

	x	y	z	Total
	0.064	0.312	0.000	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.656	-0.016	0.000
y	-0.016	-44.340	0.000
z	0.000	0.000	-44.508

Traceless
	x	y	z
x	-7.232	-0.016	0.000
y	-0.016	3.743	0.000
z	0.000	0.000	3.489

Polar
3z²-r²	6.979
x²-y²	-7.316
xy	-0.016
xz	0.000
yz	0.000

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

	x	y	z
x	6.443	0.746	0.000
y	0.746	16.157	0.000
z	0.000	0.000	13.115

<r²> (average value of r²) Å²

<r²>	293.529
(<r²>)^1/2	17.133

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)