CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-310.876808
Energy at 298.15K	-310.887244
HF Energy	-310.876808
Nuclear repulsion energy	341.683520

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3082	15.02
2	A'	3201	3060	4.81
3	A'	3185	3045	9.69
4	A'	3131	2993	41.97
5	A'	3064	2929	28.50
6	A'	3053	2918	30.02
7	A'	1682	1608	6.70
8	A'	1551	1483	13.95
9	A'	1516	1449	4.48
10	A'	1499	1433	0.60
11	A'	1408	1346	2.99
12	A'	1361	1301	1.42
13	A'	1241	1186	0.15
14	A'	1220	1167	0.23
15	A'	1090	1042	6.99
16	A'	1066	1019	3.72
17	A'	1029	983	0.09
18	A'	1018	974	0.05
19	A'	985	942	2.39
20	A'	936	895	2.25
21	A'	793	758	6.13
22	A'	778	744	15.04
23	A'	720	688	48.62
24	A'	570	545	8.40
25	A'	507	485	5.33
26	A'	313	299	0.17
27	A'	131	125	0.86
28	A"	3211	3070	30.57
29	A"	3186	3046	6.59
30	A"	3132	2994	34.54
31	A"	3100	2964	4.68
32	A"	1660	1587	0.86
33	A"	1502	1436	6.96
34	A"	1495	1429	8.66
35	A"	1376	1315	0.31
36	A"	1344	1285	0.18
37	A"	1275	1218	0.02
38	A"	1187	1135	0.14
39	A"	1130	1080	3.96
40	A"	1066	1019	2.38
41	A"	1002	958	0.01
42	A"	868	830	0.01
43	A"	799	764	0.73
44	A"	638	610	0.05
45	A"	418	400	0.00
46	A"	362	346	0.11
47	A"	207	198	0.02
48	A"	22	21	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34625.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33102.0 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 wB97X-D/cc-pVTZ

A	B	C
0.15257	0.04938	0.04099

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.238	0.491	0.000
C2	-0.237	-0.221	1.195
C3	-0.237	-1.608	1.198
C4	-0.237	-2.306	0.000
C5	-0.237	-1.608	-1.198
C6	-0.237	-0.221	-1.195
C7	-0.189	1.996	0.000
C8	1.244	2.528	0.000
H9	-0.239	0.317	2.135
H10	-0.240	-2.143	2.138
H11	-0.239	-3.388	0.000
H12	-0.240	-2.143	-2.138
H13	-0.239	0.317	-2.135
H14	-0.717	2.376	-0.876
H15	-0.717	2.376	0.876
H16	1.785	2.181	0.881
H17	1.785	2.181	-0.881
H18	1.254	3.619	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		1.3908	2.4159	2.7969	2.4159	1.3908	1.5060	2.5194	2.1419	3.3920	3.8785	3.3920	2.1419	2.1336	2.1336	2.7795	2.7795	3.4654
C2	1.3908		1.3863	2.4030	2.7650	2.3896	2.5190	3.3436	1.0834	2.1405	3.3845	3.8471	3.3729	3.3565	2.6603	3.1556	3.7640	4.2888
C3	2.4159	1.3863		1.3864	2.3950	2.7650	3.7976	4.5532	2.1410	1.0821	2.1455	3.3782	3.8484	4.5167	4.0252	4.3061	4.7709	5.5649
C4	2.7969	2.4030	1.3864		1.3864	2.4030	4.3024	5.0561	3.3824	2.1443	1.0816	2.1443	3.3824	4.7876	4.7876	4.9999	4.9999	6.1093
C5	2.4159	2.7650	2.3950	1.3864		1.3863	3.7976	4.5532	3.8484	3.3782	2.1455	1.0821	2.1410	4.0252	4.5167	4.7709	4.3061	5.5649
C6	1.3908	2.3896	2.7650	2.4030	1.3863		2.5190	3.3436	3.3729	3.8471	3.3845	2.1405	1.0834	2.6603	3.3565	3.7640	3.1556	4.2888
C7	1.5060	2.5190	3.7976	4.3024	3.7976	2.5190		1.5290	2.7161	4.6585	5.3840	4.6585	2.7161	1.0914	1.0914	2.1699	2.1699	2.1716
C8	2.5194	3.3436	4.5532	5.0561	4.5532	3.3436	1.5290		3.4125	5.3471	6.0992	5.3471	3.4125	2.1534	2.1534	1.0904	1.0904	1.0904
H9	2.1419	1.0834	2.1410	3.3824	3.8484	3.3729	2.7161	3.4125		2.4601	4.2762	4.9305	4.2697	3.6789	2.4596	3.0239	4.0823	4.2053
H10	3.3920	2.1405	1.0821	2.1443	3.3782	3.8471	4.6585	5.3471	2.4601		2.4742	4.2761	4.9305	5.4528	4.7157	4.9373	5.6489	6.3242
H11	3.8785	3.3845	2.1455	1.0816	2.1455	3.3845	5.3840	6.0992	4.2762	2.4742		2.4742	4.2762	5.8496	5.8496	5.9907	5.9907	7.1638
H12	3.3920	3.8471	3.3782	2.1443	1.0821	2.1405	4.6585	5.3471	4.9305	4.2761	2.4742		2.4601	4.7157	5.4528	5.6489	4.9373	6.3242
H13	2.1419	3.3729	3.8484	3.3824	2.1410	1.0834	2.7161	3.4125	4.2697	4.9305	4.2762	2.4601		2.4596	3.6789	4.0823	3.0239	4.2053
H14	2.1336	3.3565	4.5167	4.7876	4.0252	2.6603	1.0914	2.1534	3.6789	5.4528	5.8496	4.7157	2.4596		1.7529	3.0638	2.5097	2.4893
H15	2.1336	2.6603	4.0252	4.7876	4.5167	3.3565	1.0914	2.1534	2.4596	4.7157	5.8496	5.4528	3.6789	1.7529		2.5097	3.0638	2.4893
H16	2.7795	3.1556	4.3061	4.9999	4.7709	3.7640	2.1699	1.0904	3.0239	4.9373	5.9907	5.6489	4.0823	3.0638	2.5097		1.7617	1.7675
H17	2.7795	3.7640	4.7709	4.9999	4.3061	3.1556	2.1699	1.0904	4.0823	5.6489	5.9907	4.9373	3.0239	2.5097	3.0638	1.7617		1.7675
H18	3.4654	4.2888	5.5649	6.1093	5.5649	4.2888	2.1716	1.0904	4.2053	6.3242	7.1638	6.3242	4.2053	2.4893	2.4893	1.7675	1.7675

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.900	C1	C2	H9	119.399
C1	C6	C5	120.900	C1	C6	H13	119.399
C1	C7	C8	112.220	C1	C7	H14	109.418
C1	C7	H15	109.418	C2	C1	C6	118.424
C2	C1	C7	120.769	C2	C3	C4	120.147
C2	C3	H10	119.751	C3	C2	H9	119.701
C3	C4	C5	119.483	C3	C4	H11	120.259
C4	C3	H10	120.102	C4	C5	C6	120.147
C4	C5	H12	120.102	C5	C4	H11	120.259
C5	C6	H13	119.701	C6	C1	C7	120.769
C6	C5	H12	119.751	C7	C8	H16	110.751
C7	C8	H17	110.751	C7	C8	H18	110.892
C8	C7	H14	109.393	C8	C7	H15	109.393
H14	C7	H15	106.851	H16	C8	H17	107.760
H16	C8	H18	108.289	H17	C8	H18	108.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.095
2	C	-0.167
3	C	-0.110
4	C	-0.131
5	C	-0.110
6	C	-0.167
7	C	-0.189
8	C	-0.262
9	H	0.115
10	H	0.113
11	H	0.115
12	H	0.113
13	H	0.115
14	H	0.097
15	H	0.097
16	H	0.092
17	H	0.092
18	H	0.091

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

	x	y	z	Total
	0.067	0.364	0.000	0.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.525	-0.086	0.000
y	-0.086	-44.816	0.000
z	0.000	0.000	-44.869

Traceless
	x	y	z
x	-7.682	-0.086	0.000
y	-0.086	3.881	0.000
z	0.000	0.000	3.802

Polar
3z²-r²	7.603
x²-y²	-7.708
xy	-0.086
xz	0.000
yz	0.000

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

	x	y	z
x	8.497	0.770	0.000
y	0.770	16.707	0.000
z	0.000	0.000	13.823

<r²> (average value of r²) Å²

<r²>	287.888
(<r²>)^1/2	16.967

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)