CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-310.871810
Energy at 298.15K	-310.882220
HF Energy	-310.871810
Nuclear repulsion energy	341.355405

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3084	13.38
2	A'	3207	3063	3.85
3	A'	3191	3048	9.31
4	A'	3136	2995	42.33
5	A'	3069	2930	28.33
6	A'	3056	2919	29.89
7	A'	1680	1605	6.91
8	A'	1550	1480	14.10
9	A'	1517	1448	6.08
10	A'	1500	1433	0.84
11	A'	1413	1349	3.96
12	A'	1364	1303	1.46
13	A'	1240	1185	0.17
14	A'	1222	1167	0.28
15	A'	1091	1042	7.23
16	A'	1066	1018	4.34
17	A'	1029	983	0.07
18	A'	1006	960	0.07
19	A'	987	943	2.32
20	A'	931	889	2.02
21	A'	792	757	3.92
22	A'	770	735	33.11
23	A'	710	678	41.04
24	A'	570	544	8.39
25	A'	506	483	6.23
26	A'	313	299	0.23
27	A'	132	126	0.96
28	A"	3216	3072	26.99
29	A"	3192	3048	6.18
30	A"	3138	2996	34.96
31	A"	3107	2967	4.42
32	A"	1658	1583	0.89
33	A"	1502	1435	7.89
34	A"	1498	1431	8.53
35	A"	1375	1313	0.31
36	A"	1343	1282	0.14
37	A"	1276	1218	0.02
38	A"	1193	1139	0.10
39	A"	1132	1081	4.53
40	A"	1068	1020	3.01
41	A"	991	946	0.01
42	A"	868	829	0.01
43	A"	799	763	0.51
44	A"	642	613	0.06
45	A"	415	397	0.00
46	A"	363	347	0.07
47	A"	212	202	0.04
48	A"	16	15	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34639.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33080.9 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/TZVP

A	B	C
0.15230	0.04928	0.04091

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

Geometric Data calculated at wB97X-D/TZVP

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	1.196
C3	-0.237	-1.609	1.199
C4	-0.237	-2.308	0.000
C5	-0.237	-1.609	-1.199
C6	-0.237	-0.221	-1.196
C7	-0.189	1.998	0.000
C8	1.246	2.531	0.000
H9	-0.239	0.318	2.137
H10	-0.240	-2.145	2.141
H11	-0.240	-3.392	0.000
H12	-0.240	-2.145	-2.141
H13	-0.239	0.318	-2.137
H14	-0.718	2.378	-0.877
H15	-0.718	2.378	0.877
H16	1.788	2.184	0.882
H17	1.788	2.184	-0.882
H18	1.255	3.622	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		1.3923	2.4182	2.7994	2.4182	1.3923	1.5074	2.5223	2.1444	3.3959	3.8827	3.3959	2.1444	2.1354	2.1354	2.7836	2.7836	3.4693
C2	1.3923		1.3876	2.4053	2.7678	2.3921	2.5215	3.3472	1.0849	2.1431	3.3882	3.8515	3.3769	3.3596	2.6627	3.1598	3.7688	4.2934
C3	2.4182	1.3876		1.3877	2.3975	2.7678	3.8011	4.5578	2.1435	1.0837	2.1480	3.3820	3.8527	4.5208	4.0288	4.3113	4.7766	5.5708
C4	2.7994	2.4053	1.3877		1.3877	2.4053	4.3063	5.0611	3.3861	2.1467	1.0832	2.1467	3.3861	4.7919	4.7919	5.0057	5.0057	6.1156
C5	2.4182	2.7678	2.3975	1.3877		1.3876	3.8011	4.5578	3.8527	3.3820	2.1480	1.0837	2.1435	4.0288	4.5208	4.7766	4.3113	5.5708
C6	1.3923	2.3921	2.7678	2.4053	1.3876		2.5215	3.3472	3.3769	3.8515	3.3882	2.1431	1.0849	2.6627	3.3596	3.7688	3.1598	4.2934
C7	1.5074	2.5215	3.8011	4.3063	3.8011	2.5215		1.5302	2.7190	4.6636	5.3895	4.6636	2.7190	1.0927	1.0927	2.1724	2.1724	2.1736
C8	2.5223	3.3472	4.5578	5.0611	4.5578	3.3472	1.5302		3.4162	5.3530	6.1057	5.3530	3.4162	2.1559	2.1559	1.0918	1.0918	1.0918
H9	2.1444	1.0849	2.1435	3.3861	3.8527	3.3769	2.7190	3.4162		2.4632	4.2812	4.9364	4.2749	3.6826	2.4619	3.0278	4.0875	4.2098
H10	3.3959	2.1431	1.0837	2.1467	3.3820	3.8515	4.6636	5.3530	2.4632		2.4769	4.2810	4.9364	5.4585	4.7206	4.9435	5.6559	6.3313
H11	3.8827	3.3882	2.1480	1.0832	2.1480	3.3882	5.3895	6.1057	4.2812	2.4769		2.4769	4.2812	5.8554	5.8554	5.9979	5.9979	7.1716
H12	3.3959	3.8515	3.3820	2.1467	1.0837	2.1431	4.6636	5.3530	4.9364	4.2810	2.4769		2.4632	4.7206	5.4585	5.6559	4.9435	6.3313
H13	2.1444	3.3769	3.8527	3.3861	2.1435	1.0849	2.7190	3.4162	4.2749	4.9364	4.2812	2.4632		2.4619	3.6826	4.0875	3.0278	4.2098
H14	2.1354	3.3596	4.5208	4.7919	4.0288	2.6627	1.0927	2.1559	3.6826	5.4585	5.8554	4.7206	2.4619		1.7545	3.0676	2.5131	2.4921
H15	2.1354	2.6627	4.0288	4.7919	4.5208	3.3596	1.0927	2.1559	2.4619	4.7206	5.8554	5.4585	3.6826	1.7545		2.5131	3.0676	2.4921
H16	2.7836	3.1598	4.3113	5.0057	4.7766	3.7688	2.1724	1.0918	3.0278	4.9435	5.9979	5.6559	4.0875	3.0676	2.5131		1.7638	1.7695
H17	2.7836	3.7688	4.7766	5.0057	4.3113	3.1598	2.1724	1.0918	4.0875	5.6559	5.9979	4.9435	3.0278	2.5131	3.0676	1.7638		1.7695
H18	3.4693	4.2934	5.5708	6.1156	5.5708	4.2934	2.1736	1.0918	4.2098	6.3313	7.1716	6.3313	4.2098	2.4921	2.4921	1.7695	1.7695

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.895	C1	C2	H9	119.403
C1	C6	C5	120.895	C1	C6	H13	119.403
C1	C7	C8	112.266	C1	C7	H14	109.384
C1	C7	H15	109.384	C2	C1	C6	118.429
C2	C1	C7	120.765	C2	C3	C4	120.144
C2	C3	H10	119.764	C3	C2	H9	119.701
C3	C4	C5	119.492	C3	C4	H11	120.254
C4	C3	H10	120.092	C4	C5	C6	120.144
C4	C5	H12	120.092	C5	C4	H11	120.254
C5	C6	H13	119.701	C6	C1	C7	120.765
C6	C5	H12	119.764	C7	C8	H16	110.782
C7	C8	H17	110.782	C7	C8	H18	110.878
C8	C7	H14	109.425	C8	C7	H15	109.425
H14	C7	H15	106.805	H16	C8	H17	107.757
H16	C8	H18	108.264	H17	C8	H18	108.264

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.157
2	C	-0.199
3	C	-0.096
4	C	-0.145
5	C	-0.096
6	C	-0.199
7	C	-0.303
8	C	-0.359
9	H	0.122
10	H	0.120
11	H	0.123
12	H	0.120
13	H	0.122
14	H	0.134
15	H	0.134
16	H	0.119
17	H	0.119
18	H	0.127

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

	x	y	z	Total
	0.074	0.370	0.000	0.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.994	-0.061	0.000
y	-0.061	-44.828	0.000
z	0.000	0.000	-44.871

Traceless
	x	y	z
x	-8.144	-0.061	0.000
y	-0.061	4.104	0.000
z	0.000	0.000	4.040

Polar
3z²-r²	8.080
x²-y²	-8.166
xy	-0.061
xz	0.000
yz	0.000

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

	x	y	z
x	8.844	0.726	0.000
y	0.726	16.470	0.000
z	0.000	0.000	13.813

<r²> (average value of r²) Å²

<r²>	288.512
(<r²>)^1/2	16.986

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)