CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-310.528564
Energy at 298.15K	-310.538759
Nuclear repulsion energy	338.526304

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3096	18.02
2	A'	3102	3074	4.67
3	A'	3086	3058	10.87
4	A'	3041	3014	42.28
5	A'	2968	2941	37.16
6	A'	2965	2938	26.14
7	A'	1605	1590	5.24
8	A'	1482	1468	12.84
9	A'	1458	1444	3.63
10	A'	1437	1424	1.49
11	A'	1354	1342	2.78
12	A'	1301	1289	1.36
13	A'	1195	1184	0.13
14	A'	1165	1155	0.19
15	A'	1048	1039	8.00
16	A'	1027	1018	3.55
17	A'	989	980	0.18
18	A'	958	949	0.29
19	A'	955	946	2.68
20	A'	884	876	1.42
21	A'	764	757	3.44
22	A'	742	736	20.99
23	A'	691	685	43.80
24	A'	547	542	7.56
25	A'	486	481	5.88
26	A'	300	297	0.16
27	A'	129	128	0.81
28	A"	3111	3083	35.90
29	A"	3087	3059	7.40
30	A"	3045	3017	31.20
31	A"	3001	2974	8.23
32	A"	1585	1570	0.65
33	A"	1446	1432	11.53
34	A"	1439	1426	4.07
35	A"	1348	1336	0.28
36	A"	1310	1298	0.33
37	A"	1230	1219	0.05
38	A"	1146	1136	0.04
39	A"	1087	1077	4.27
40	A"	1024	1014	2.82
41	A"	934	925	0.00
42	A"	822	815	0.02
43	A"	766	759	0.81
44	A"	615	610	0.06
45	A"	397	393	0.00
46	A"	343	340	0.06
47	A"	213	211	0.03
48	A"	44	43	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33396.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33092.7 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 PBEPBE/6-311G**

A	B	C
0.15028	0.04840	0.04014

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.496	0.000
C2	-0.237	-0.225	1.206
C3	-0.237	-1.624	1.209
C4	-0.236	-2.329	0.000
C5	-0.237	-1.624	-1.209
C6	-0.237	-0.225	-1.206
C7	-0.191	2.009	0.000
C8	1.247	2.561	0.000
H9	-0.244	0.320	2.155
H10	-0.243	-2.166	2.158
H11	-0.240	-3.421	0.000
H12	-0.243	-2.166	-2.158
H13	-0.244	0.320	-2.155
H14	-0.729	2.391	-0.884
H15	-0.729	2.391	0.884
H16	1.800	2.217	0.888
H17	1.800	2.217	-0.888
H18	1.249	3.662	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		1.4053	2.4408	2.8253	2.4408	1.4053	1.5135	2.5414	2.1623	3.4270	3.9178	3.4270	2.1623	2.1484	2.1484	2.8096	2.8096	3.4966
C2	1.4053		1.3989	2.4248	2.7907	2.4118	2.5395	3.3788	1.0944	2.1615	3.4161	3.8836	3.4048	3.3846	2.6819	3.1962	3.8077	4.3327
C3	2.4408	1.3989		1.3994	2.4178	2.7907	3.8294	4.6016	2.1617	1.0929	2.1661	3.4104	3.8851	4.5547	4.0585	4.3598	4.8272	5.6224
C4	2.8253	2.4248	1.3994		1.3994	2.4248	4.3384	5.1094	3.4145	2.1644	1.0925	2.1644	3.4145	4.8276	4.8276	5.0598	5.0598	6.1722
C5	2.4408	2.7907	2.4178	1.3994		1.3989	3.8294	4.6016	3.8851	3.4104	2.1661	1.0929	2.1617	4.0585	4.5547	4.8272	4.3598	5.6224
C6	1.4053	2.4118	2.7907	2.4248	1.3989		2.5395	3.3788	3.4048	3.8836	3.4161	2.1615	1.0944	2.6819	3.3846	3.8077	3.1962	4.3327
C7	1.5135	2.5395	3.8294	4.3384	3.8294	2.5395		1.5395	2.7390	4.7000	5.4309	4.7000	2.7390	1.1030	1.1030	2.1895	2.1895	2.1920
C8	2.5414	3.3788	4.6016	5.1094	4.6016	3.3788	1.5395		3.4479	5.4050	6.1640	5.4050	3.4479	2.1707	2.1707	1.1010	1.1010	1.1012
H9	2.1623	1.0944	2.1617	3.4145	3.8851	3.4048	2.7390	3.4479		2.4851	4.3173	4.9780	4.3102	3.7099	2.4787	3.0632	4.1276	4.2479
H10	3.4270	2.1615	1.0929	2.1644	3.4104	3.8836	4.7000	5.4050	2.4851		2.4970	4.3164	4.9780	5.5006	4.7567	4.9997	5.7151	6.3910
H11	3.9178	3.4161	2.1661	1.0925	2.1661	3.4161	5.4309	6.1640	4.3173	2.4970		2.4970	4.3173	5.9000	5.9000	6.0617	6.0617	7.2381
H12	3.4270	3.8836	3.4104	2.1644	1.0929	2.1615	4.7000	5.4050	4.9780	4.3164	2.4970		2.4851	4.7567	5.5006	5.7151	4.9997	6.3910
H13	2.1623	3.4048	3.8851	3.4145	2.1617	1.0944	2.7390	3.4479	4.3102	4.9780	4.3173	2.4851		2.4787	3.7099	4.1276	3.0632	4.2479
H14	2.1484	3.3846	4.5547	4.8276	4.0585	2.6819	1.1030	2.1707	3.7099	5.5006	5.9000	4.7567	2.4787		1.7677	3.0924	2.5345	2.5115
H15	2.1484	2.6819	4.0585	4.8276	4.5547	3.3846	1.1030	2.1707	2.4787	4.7567	5.9000	5.5006	3.7099	1.7677		2.5345	3.0924	2.5115
H16	2.8096	3.1962	4.3598	5.0598	4.8272	3.8077	2.1895	1.1010	3.0632	4.9997	6.0617	5.7151	4.1276	3.0924	2.5345		1.7759	1.7827
H17	2.8096	3.8077	4.8272	5.0598	4.3598	3.1962	2.1895	1.1010	4.1276	5.7151	6.0617	4.9997	3.0632	2.5345	3.0924	1.7759		1.7827
H18	3.4966	4.3327	5.6224	6.1722	5.6224	4.3327	2.1920	1.1012	4.2479	6.3910	7.2381	6.3910	4.2479	2.5115	2.5115	1.7827	1.7827

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.019	C1	C2	H9	119.254
C1	C6	C5	121.019	C1	C6	H13	119.254
C1	C7	C8	112.694	C1	C7	H14	109.380
C1	C7	H15	109.380	C2	C1	C6	118.210
C2	C1	C7	120.881	C2	C3	C4	120.121
C2	C3	H10	119.827	C3	C2	H9	119.726
C3	C4	C5	119.510	C3	C4	H11	120.244
C4	C3	H10	120.052	C4	C5	C6	120.121
C4	C5	H12	120.052	C5	C4	H11	120.244
C5	C6	H13	119.726	C6	C1	C7	120.881
C6	C5	H12	119.827	C7	C8	H16	110.941
C7	C8	H17	110.941	C7	C8	H18	111.127
C8	C7	H14	109.346	C8	C7	H15	109.346
H14	C7	H15	106.505	H16	C8	H17	107.504
H16	C8	H18	108.093	H17	C8	H18	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.064
3	C	-0.096
4	C	-0.092
5	C	-0.096
6	C	-0.064
7	C	-0.255
8	C	-0.313
9	H	0.083
10	H	0.093
11	H	0.094
12	H	0.093
13	H	0.083
14	H	0.129
15	H	0.129
16	H	0.123
17	H	0.123
18	H	0.120

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

	x	y	z	Total
	0.053	0.331	0.000	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.913	-0.053	0.000
y	-0.053	-45.127	0.000
z	0.000	0.000	-45.243

Traceless
	x	y	z
x	-7.727	-0.053	0.000
y	-0.053	3.950	0.000
z	0.000	0.000	3.777

Polar
3z²-r²	7.554
x²-y²	-7.785
xy	-0.053
xz	0.000
yz	0.000

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

	x	y	z
x	7.824	0.854	0.000
y	0.854	17.140	0.000
z	0.000	0.000	13.882

<r²> (average value of r²) Å²

<r²>	293.332
(<r²>)^1/2	17.127

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)