CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-308.689453
Energy at 298.15K	-308.700405
Nuclear repulsion energy	339.853769

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3074	28.20
2	A'	3385	3048	15.35
3	A'	3367	3032	14.38
4	A'	3275	2948	86.03
5	A'	3214	2894	42.56
6	A'	3192	2874	60.67
7	A'	1798	1619	9.60
8	A'	1662	1497	7.07
9	A'	1659	1494	21.09
10	A'	1645	1482	0.03
11	A'	1564	1408	4.56
12	A'	1495	1346	2.35
13	A'	1337	1204	0.57
14	A'	1317	1186	0.95
15	A'	1195	1076	7.89
16	A'	1153	1038	0.24
17	A'	1129	1017	4.04
18	A'	1095	986	0.14
19	A'	1059	954	2.82
20	A'	1047	943	1.97
21	A'	876	789	60.13
22	A'	830	747	10.75
23	A'	798	718	55.80
24	A'	623	561	14.42
25	A'	545	491	7.18
26	A'	342	308	0.21
27	A'	150	135	1.58
28	A"	3396	3057	66.51
29	A"	3368	3033	7.51
30	A"	3286	2959	68.98
31	A"	3252	2928	7.32
32	A"	1773	1596	1.98
33	A"	1644	1480	10.86
34	A"	1608	1448	9.04
35	A"	1497	1348	0.37
36	A"	1412	1271	0.03
37	A"	1363	1227	0.08
38	A"	1280	1152	0.10
39	A"	1215	1094	4.22
40	A"	1146	1032	4.03
41	A"	1134	1021	0.00
42	A"	983	885	0.00
43	A"	872	785	0.97
44	A"	691	622	0.09
45	A"	461	415	0.00
46	A"	382	344	0.18
47	A"	233	210	0.05
48	A"	38	34	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37098.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33403.0 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 HF/SDD

A	B	C
0.15189	0.04847	0.04027

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

Geometric Data calculated at HF/SDD

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	1.201
C3	-0.235	-1.623	1.204
C4	-0.234	-2.327	0.000
C5	-0.235	-1.623	-1.204
C6	-0.235	-0.228	-1.201
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	-0.237	-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	2.235	0.876
H17	1.787	2.235	-0.876
H18	1.230	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		1.3994	2.4318	2.8167	2.4318	1.3994	1.5177	2.5476	2.1432	3.3991	3.8892	3.3991	2.1432	2.1409	2.1409	2.8093	2.8093	3.4849
C2	1.3994		1.3951	2.4187	2.7811	2.4028	2.5375	3.3820	1.0740	2.1412	3.3916	3.8539	3.3784	3.3685	2.6769	3.2031	3.8041	4.3185
C3	2.4318	1.3951		1.3952	2.4089	2.7811	3.8246	4.6034	2.1389	1.0729	2.1464	3.3831	3.8550	4.5377	4.0496	4.3680	4.8271	5.6063
C4	2.8167	2.4187	1.3952		1.3952	2.4187	4.3341	5.1122	3.3875	2.1437	1.0724	2.1437	3.3875	4.8149	4.8149	5.0660	5.0660	6.1565
C5	2.4318	2.7811	2.4089	1.3952		1.3951	3.8246	4.6034	3.8550	3.3831	2.1464	1.0729	2.1389	4.0496	4.5377	4.8271	4.3680	5.6063
C6	1.3994	2.4028	2.7811	2.4187	1.3951		2.5375	3.3820	3.3784	3.8539	3.3916	2.1412	1.0740	2.6769	3.3685	3.8041	3.2031	4.3185
C7	1.5177	2.5375	3.8246	4.3341	3.8246	2.5375		1.5430	2.7320	4.6776	5.4066	4.6776	2.7320	1.0847	1.0847	2.1800	2.1800	2.1779
C8	2.5476	3.3820	4.6034	5.1122	4.6034	3.3820	1.5430		3.4473	5.3899	6.1474	5.3899	3.4473	2.1566	2.1566	1.0845	1.0845	1.0852
H9	2.1432	1.0740	2.1389	3.3875	3.8550	3.3784	2.7320	3.4473		2.4569	4.2739	4.9278	4.2700	3.6866	2.4820	3.0706	4.1124	4.2359
H10	3.3991	2.1412	1.0729	2.1437	3.3831	3.8539	4.6776	5.3899	2.4569		2.4732	4.2733	4.9278	5.4645	4.7355	4.9957	5.6962	6.3595
H11	3.8892	3.3916	2.1464	1.0724	2.1464	3.3916	5.4066	6.1474	4.2739	2.4732		2.4732	4.2739	5.8680	5.8680	6.0506	6.0506	7.2032
H12	3.3991	3.8539	3.3831	2.1437	1.0729	2.1412	4.6776	5.3899	4.9278	4.2733	2.4732		2.4569	4.7355	5.4645	5.6962	4.9957	6.3595
H13	2.1432	3.3784	3.8550	3.3875	2.1389	1.0740	2.7320	3.4473	4.2700	4.9278	4.2739	2.4569		2.4820	3.6866	4.1124	3.0706	4.2359
H14	2.1409	3.3685	4.5377	4.8149	4.0496	2.6769	1.0847	2.1566	3.6866	5.4645	5.8680	4.7355	2.4820		1.7401	3.0615	2.5146	2.4869
H15	2.1409	2.6769	4.0496	4.8149	4.5377	3.3685	1.0847	2.1566	2.4820	4.7355	5.8680	5.4645	3.6866	1.7401		2.5146	3.0615	2.4869
H16	2.8093	3.2031	4.3680	5.0660	4.8271	3.8041	2.1800	1.0845	3.0706	4.9957	6.0506	5.6962	4.1124	3.0615	2.5146		1.7525	1.7573
H17	2.8093	3.8041	4.8271	5.0660	4.3680	3.2031	2.1800	1.0845	4.1124	5.6962	6.0506	4.9957	3.0706	2.5146	3.0615	1.7525		1.7573
H18	3.4849	4.3185	5.6063	6.1565	5.6063	4.3185	2.1779	1.0852	4.2359	6.3595	7.2032	6.3595	4.2359	2.4869	2.4869	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	120.971	C1	C2	H9	119.534
C1	C6	C5	120.971	C1	C6	H13	119.534
C1	C7	C8	112.683	C1	C7	H14	109.582
C1	C7	H15	109.582	C2	C1	C6	118.308
C2	C1	C7	120.839	C2	C3	C4	120.186
C2	C3	H10	119.796	C3	C2	H9	119.495
C3	C4	C5	119.377	C3	C4	H11	120.311
C4	C3	H10	120.018	C4	C5	C6	120.186
C4	C5	H12	120.018	C5	C4	H11	120.311
C5	C6	H13	119.495	C6	C1	C7	120.839
C6	C5	H12	119.796	C7	C8	H16	110.927
C7	C8	H17	110.927	C7	C8	H18	110.715
C8	C7	H14	109.070	C8	C7	H15	109.070
H14	C7	H15	106.670	H16	C8	H17	107.803
H16	C8	H18	108.176	H17	C8	H18	108.176

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.398
2	C	-0.356
3	C	-0.210
4	C	-0.239
5	C	-0.210
6	C	-0.356
7	C	-0.420
8	C	-0.548
9	H	0.211
10	H	0.209
11	H	0.215
12	H	0.209
13	H	0.211
14	H	0.174
15	H	0.174
16	H	0.180
17	H	0.180
18	H	0.179

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

	x	y	z	Total
	0.091	0.423	0.000	0.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.754	-0.101	0.000
y	-0.101	-45.391	0.000
z	0.000	0.000	-45.310

Traceless
	x	y	z
x	-9.403	-0.101	0.000
y	-0.101	4.641	0.000
z	0.000	0.000	4.762

Polar
3z²-r²	9.525
x²-y²	-9.363
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	6.682	0.521	0.000
y	0.521	14.440	0.000
z	0.000	0.000	12.325

<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/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)