CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-308.688155
Energy at 298.15K	-308.699103
Nuclear repulsion energy	339.799305

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3074	28.67
2	A'	3386	3047	16.11
3	A'	3369	3031	14.40
4	A'	3276	2948	87.66
5	A'	3215	2893	43.55
6	A'	3193	2873	61.47
7	A'	1799	1619	9.56
8	A'	1662	1495	6.93
9	A'	1659	1493	20.87
10	A'	1645	1480	0.01
11	A'	1564	1408	4.44
12	A'	1496	1346	2.35
13	A'	1337	1204	0.56
14	A'	1317	1185	0.93
15	A'	1195	1076	7.82
16	A'	1153	1038	0.24
17	A'	1130	1017	4.06
18	A'	1095	985	0.13
19	A'	1059	953	2.76
20	A'	1047	942	1.95
21	A'	876	788	60.32
22	A'	830	747	10.83
23	A'	797	717	55.88
24	A'	622	560	14.44
25	A'	545	490	7.27
26	A'	342	308	0.20
27	A'	150	135	1.58
28	A"	3397	3057	68.55
29	A"	3370	3033	7.60
30	A"	3287	2958	71.24
31	A"	3254	2928	7.11
32	A"	1773	1596	1.95
33	A"	1643	1479	10.77
34	A"	1608	1447	8.94
35	A"	1497	1347	0.36
36	A"	1412	1271	0.04
37	A"	1364	1227	0.08
38	A"	1279	1151	0.10
39	A"	1215	1093	4.21
40	A"	1146	1031	4.03
41	A"	1135	1021	0.00
42	A"	983	885	0.00
43	A"	872	784	0.93
44	A"	691	621	0.09
45	A"	460	414	0.00
46	A"	382	344	0.17
47	A"	233	209	0.05
48	A"	38	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37105.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33391.1 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 HF/LANL2DZ

A	B	C
0.15185	0.04845	0.04025

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.490	0.000
C2	-0.235	-0.228	1.202
C3	-0.235	-1.623	1.205
C4	-0.234	-2.328	0.000
C5	-0.235	-1.623	-1.205
C6	-0.235	-0.228	-1.202
C7	-0.196	2.007	0.000
C8	1.242	2.568	0.000
H9	-0.241	0.303	2.135
H10	-0.239	-2.154	2.137
H11	-0.236	-3.400	0.000
H12	-0.239	-2.154	-2.137
H13	-0.241	0.303	-2.135
H14	-0.723	2.383	-0.870
H15	-0.723	2.383	0.870
H16	1.787	2.236	0.876
H17	1.787	2.236	-0.876
H18	1.230	3.654	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		1.3997	2.4323	2.8173	2.4323	1.3997	1.5179	2.5481	2.1434	3.3996	3.8898	3.3996	2.1434	2.1409	2.1409	2.8098	2.8098	3.4854
C2	1.3997		1.3953	2.4192	2.7816	2.4033	2.5380	3.3828	1.0739	2.1414	3.3920	3.8545	3.3788	3.3688	2.6771	3.2040	3.8049	4.3193
C3	2.4323	1.3953		1.3955	2.4094	2.7816	3.8253	4.6045	2.1391	1.0728	2.1466	3.3835	3.8555	4.5382	4.0501	4.3692	4.8283	5.6073
C4	2.8173	2.4192	1.3955		1.3955	2.4192	4.3349	5.1134	3.3879	2.1439	1.0724	2.1439	3.3879	4.8155	4.8155	5.0674	5.0674	6.1577
C5	2.4323	2.7816	2.4094	1.3955		1.3953	3.8253	4.6045	3.8555	3.3835	2.1466	1.0728	2.1391	4.0501	4.5382	4.8283	4.3692	5.6073
C6	1.3997	2.4033	2.7816	2.4192	1.3953		2.5380	3.3828	3.3788	3.8545	3.3920	2.1414	1.0739	2.6771	3.3688	3.8049	3.2040	4.3193
C7	1.5179	2.5380	3.8253	4.3349	3.8253	2.5380		1.5431	2.7324	4.6783	5.4073	4.6783	2.7324	1.0847	1.0847	2.1801	2.1801	2.1780
C8	2.5481	3.3828	4.6045	5.1134	4.6045	3.3828	1.5431		3.4480	5.3910	6.1486	5.3910	3.4480	2.1567	2.1567	1.0845	1.0845	1.0853
H9	2.1434	1.0739	2.1391	3.3879	3.8555	3.3788	2.7324	3.4480		2.4572	4.2743	4.9283	4.2705	3.6869	2.4824	3.0714	4.1131	4.2367
H10	3.3996	2.1414	1.0728	2.1439	3.3835	3.8545	4.6783	5.3910	2.4572		2.4734	4.2738	4.9283	5.4650	4.7360	4.9970	5.6973	6.3605
H11	3.8898	3.3920	2.1466	1.0724	2.1466	3.3920	5.4073	6.1486	4.2743	2.4734		2.4734	4.2743	5.8686	5.8686	6.0520	6.0520	7.2044
H12	3.3996	3.8545	3.3835	2.1439	1.0728	2.1414	4.6783	5.3910	4.9283	4.2738	2.4734		2.4572	4.7360	5.4650	5.6973	4.9970	6.3605
H13	2.1434	3.3788	3.8555	3.3879	2.1391	1.0739	2.7324	3.4480	4.2705	4.9283	4.2743	2.4572		2.4824	3.6869	4.1131	3.0714	4.2367
H14	2.1409	3.3688	4.5382	4.8155	4.0501	2.6771	1.0847	2.1567	3.6869	5.4650	5.8686	4.7360	2.4824		1.7401	3.0616	2.5148	2.4870
H15	2.1409	2.6771	4.0501	4.8155	4.5382	3.3688	1.0847	2.1567	2.4824	4.7360	5.8686	5.4650	3.6869	1.7401		2.5148	3.0616	2.4870
H16	2.8098	3.2040	4.3692	5.0674	4.8283	3.8049	2.1801	1.0845	3.0714	4.9970	6.0520	5.6973	4.1131	3.0616	2.5148		1.7525	1.7573
H17	2.8098	3.8049	4.8283	5.0674	4.3692	3.2040	2.1801	1.0845	4.1131	5.6973	6.0520	4.9970	3.0714	2.5148	3.0616	1.7525		1.7573
H18	3.4854	4.3193	5.6073	6.1577	5.6073	4.3193	2.1780	1.0853	4.2367	6.3605	7.2044	6.3605	4.2367	2.4870	2.4870	1.7573	1.7573

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.974	C1	C2	H9	119.533
C1	C6	C5	120.974	C1	C6	H13	119.533
C1	C7	C8	112.697	C1	C7	H14	109.574
C1	C7	H15	109.574	C2	C1	C6	118.303
C2	C1	C7	120.842	C2	C3	C4	120.186
C2	C3	H10	119.796	C3	C2	H9	119.493
C3	C4	C5	119.377	C3	C4	H11	120.311
C4	C3	H10	120.017	C4	C5	C6	120.186
C4	C5	H12	120.017	C5	C4	H11	120.311
C5	C6	H13	119.493	C6	C1	C7	120.842
C6	C5	H12	119.796	C7	C8	H16	110.931
C7	C8	H17	110.931	C7	C8	H18	110.715
C8	C7	H14	109.071	C8	C7	H15	109.071
H14	C7	H15	106.671	H16	C8	H17	107.798
H16	C8	H18	108.174	H17	C8	H18	108.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.359
2	C	-0.346
3	C	-0.207
4	C	-0.235
5	C	-0.207
6	C	-0.346
7	C	-0.395
8	C	-0.534
9	H	0.210
10	H	0.207
11	H	0.213
12	H	0.207
13	H	0.210
14	H	0.169
15	H	0.169
16	H	0.176
17	H	0.176
18	H	0.174

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

	x	y	z	Total
	0.090	0.423	0.000	0.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.759	-0.101	0.000
y	-0.101	-45.429	0.000
z	0.000	0.000	-45.349

Traceless
	x	y	z
x	-9.370	-0.101	0.000
y	-0.101	4.626	0.000
z	0.000	0.000	4.745

Polar
3z²-r²	9.489
x²-y²	-9.330
xy	-0.101
xz	0.000
yz	0.000

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

	x	y	z
x	6.661	0.521	0.000
y	0.521	14.450	0.000
z	0.000	0.000	12.331

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)