CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-309.008901
Energy at 298.15K	-309.019223
Nuclear repulsion energy	336.738939

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3116	17.28
2	A'	3109	3092	7.69
3	A'	3095	3078	8.77
4	A'	3036	3019	43.41
5	A'	2975	2958	26.42
6	A'	2974	2957	30.02
7	A'	1570	1562	4.12
8	A'	1536	1527	3.68
9	A'	1513	1505	3.59
10	A'	1499	1491	10.34
11	A'	1420	1412	2.20
12	A'	1330	1323	1.49
13	A'	1207	1200	0.14
14	A'	1190	1183	0.15
15	A'	1069	1063	13.76
16	A'	1032	1026	1.91
17	A'	1004	999	0.74
18	A'	982	976	0.07
19	A'	927	922	0.53
20	A'	896	891	1.32
21	A'	768	764	7.39
22	A'	753	749	12.03
23	A'	707	703	46.82
24	A'	562	559	6.97
25	A'	493	490	5.30
26	A'	307	305	0.22
27	A'	130	130	0.80
28	A"	3118	3101	38.42
29	A"	3096	3079	4.45
30	A"	3048	3031	30.88
31	A"	3007	2990	5.38
32	A"	1556	1547	1.15
33	A"	1528	1520	8.49
34	A"	1466	1458	6.59
35	A"	1372	1365	0.81
36	A"	1303	1296	0.01
37	A"	1258	1251	0.30
38	A"	1200	1193	0.11
39	A"	1114	1108	1.30
40	A"	1044	1038	3.15
41	A"	953	948	0.00
42	A"	834	829	0.02
43	A"	790	786	1.24
44	A"	641	637	0.06
45	A"	409	407	0.00
46	A"	347	345	0.11
47	A"	220	219	0.02
48	A"	50	50	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33784.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33598.4 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 BLYP/3-21G

A	B	C
0.14755	0.04801	0.03987

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	0.500	0.000
C2	-0.245	-0.222	1.215
C3	-0.245	-1.628	1.217
C4	-0.244	-2.337	0.000
C5	-0.245	-1.628	-1.217
C6	-0.245	-0.222	-1.215
C7	-0.192	2.031	0.000
C8	1.283	2.550	0.000
H9	-0.251	0.323	2.162
H10	-0.249	-2.171	2.164
H11	-0.247	-3.428	0.000
H12	-0.249	-2.171	-2.164
H13	-0.251	0.323	-2.162
H14	-0.715	2.419	-0.891
H15	-0.715	2.419	0.891
H16	1.816	2.184	0.893
H17	1.816	2.184	-0.893
H18	1.308	3.653	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		1.4128	2.4517	2.8366	2.4517	1.4128	1.5315	2.5565	2.1689	3.4373	3.9278	3.4373	2.1689	2.1675	2.1675	2.8066	2.8066	3.5147
C2	1.4128		1.4069	2.4389	2.8089	2.4293	2.5594	3.3898	1.0927	2.1679	3.4285	3.9005	3.4200	3.4099	2.7018	3.1835	3.8042	4.3474
C3	2.4517	1.4069		1.4076	2.4331	2.8089	3.8564	4.6123	2.1687	1.0916	2.1719	3.4237	3.9016	4.5875	4.0879	4.3455	4.8195	5.6379
C4	2.8366	2.4389	1.4076		1.4076	2.4389	4.3675	5.1194	3.4276	2.1704	1.0912	2.1704	3.4276	4.8613	4.8613	5.0468	5.0468	6.1873
C5	2.4517	2.8089	2.4331	1.4076		1.4069	3.8564	4.6123	3.9016	3.4237	2.1719	1.0916	2.1687	4.0879	4.5875	4.8195	4.3455	5.6379
C6	1.4128	2.4293	2.8089	2.4389	1.4069		2.5594	3.3898	3.4200	3.9005	3.4285	2.1679	1.0927	2.7018	3.4099	3.8042	3.1835	4.3474
C7	1.5315	2.5594	3.8564	4.3675	3.8564	2.5594		1.5636	2.7551	4.7262	5.4587	4.7262	2.7551	1.1039	1.1039	2.2025	2.2025	2.2098
C8	2.5565	3.3898	4.6123	5.1194	4.6123	3.3898	1.5636		3.4615	5.4142	6.1703	5.4142	3.4615	2.1919	2.1919	1.1021	1.1021	1.1033
H9	2.1689	1.0927	2.1687	3.4276	3.9016	3.4200	2.7551	3.4615		2.4941	4.3295	4.9932	4.3233	3.7317	2.4945	3.0563	4.1303	4.2649
H10	3.4373	2.1679	1.0916	2.1704	3.4237	3.9005	4.7262	5.4142	2.4941		2.5027	4.3280	4.9932	5.5330	4.7858	4.9841	5.7068	6.4049
H11	3.9278	3.4285	2.1719	1.0912	2.1719	3.4285	5.4587	6.1703	4.3295	2.5027		2.5027	4.3295	5.9329	5.9329	6.0447	6.0447	7.2494
H12	3.4373	3.9005	3.4237	2.1704	1.0916	2.1679	4.7262	5.4142	4.9932	4.3280	2.5027		2.4941	4.7858	5.5330	5.7068	4.9841	6.4049
H13	2.1689	3.4200	3.9016	3.4276	2.1687	1.0927	2.7551	3.4615	4.3233	4.9932	4.3295	2.4941		2.4945	3.7317	4.1303	3.0563	4.2649
H14	2.1675	3.4099	4.5875	4.8613	4.0879	2.7018	1.1039	2.1919	3.7317	5.5330	5.9329	4.7858	2.4945		1.7816	3.1053	2.5420	2.5322
H15	2.1675	2.7018	4.0879	4.8613	4.5875	3.4099	1.1039	2.1919	2.4945	4.7858	5.9329	5.5330	3.7317	1.7816		2.5420	3.1053	2.5322
H16	2.8066	3.1835	4.3455	5.0468	4.8195	3.8042	2.2025	1.1021	3.0563	4.9841	6.0447	5.7068	4.1303	3.1053	2.5420		1.7853	1.7924
H17	2.8066	3.8042	4.8195	5.0468	4.3455	3.1835	2.2025	1.1021	4.1303	5.7068	6.0447	4.9841	3.0563	2.5420	3.1053	1.7853		1.7924
H18	3.5147	4.3474	5.6379	6.1873	5.6379	4.3474	2.2098	1.1033	4.2649	6.4049	7.2494	6.4049	4.2649	2.5322	2.5322	1.7924	1.7924

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.792	C1	C2	H9	119.362
C1	C6	C5	120.792	C1	C6	H13	119.362
C1	C7	C8	111.371	C1	C7	H14	109.595
C1	C7	H15	109.595	C2	C1	C6	118.570
C2	C1	C7	120.695	C2	C3	C4	120.124
C2	C3	H10	119.854	C3	C2	H9	119.845
C3	C4	C5	119.599	C3	C4	H11	120.200
C4	C3	H10	120.022	C4	C5	C6	120.124
C4	C5	H12	120.022	C5	C4	H11	120.200
C5	C6	H13	119.845	C6	C1	C7	120.695
C6	C5	H12	119.854	C7	C8	H16	110.217
C7	C8	H17	110.217	C7	C8	H18	110.720
C8	C7	H14	109.296	C8	C7	H15	109.296
H14	C7	H15	107.608	H16	C8	H17	108.181
H16	C8	H18	108.721	H17	C8	H18	108.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.061
2	C	-0.173
3	C	-0.161
4	C	-0.165
5	C	-0.161
6	C	-0.173
7	C	-0.416
8	C	-0.504
9	H	0.155
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.155
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182
18	H	0.173

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

	x	y	z	Total
	0.097	0.323	0.000	0.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.857	0.051	0.000
y	0.051	-44.650	0.000
z	0.000	0.000	-44.770

Traceless
	x	y	z
x	-8.148	0.051	0.000
y	0.051	4.164	0.000
z	0.000	0.000	3.984

Polar
3z²-r²	7.968
x²-y²	-8.208
xy	0.051
xz	0.000
yz	0.000

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

	x	y	z
x	5.480	0.712	0.000
y	0.712	15.331	0.000
z	0.000	0.000	12.461

<r²> (average value of r²) Å²

<r²>	295.257
(<r²>)^1/2	17.183

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)