CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-310.819932
Energy at 298.15K	-310.830347
Nuclear repulsion energy	340.437510

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3080	16.71
2	A'	3215	3059	4.59
3	A'	3199	3044	9.61
4	A'	3154	3001	38.30
5	A'	3071	2922	32.08
6	A'	3070	2921	28.02
7	A'	1689	1607	5.11
8	A'	1552	1477	12.69
9	A'	1523	1449	2.88
10	A'	1503	1430	1.13
11	A'	1420	1351	1.92
12	A'	1366	1299	2.96
13	A'	1242	1182	0.22
14	A'	1213	1154	0.16
15	A'	1096	1042	8.81
16	A'	1068	1017	2.79
17	A'	1022	972	0.21
18	A'	1005	956	0.08
19	A'	992	944	2.69
20	A'	928	883	1.49
21	A'	792	754	5.47
22	A'	773	735	23.82
23	A'	720	685	29.98
24	A'	567	540	6.05
25	A'	503	479	3.97
26	A'	311	296	0.27
27	A'	135	129	0.61
28	A"	3224	3068	33.51
29	A"	3200	3045	6.32
30	A"	3158	3005	27.93
31	A"	3115	2964	8.52
32	A"	1666	1586	0.80
33	A"	1511	1438	9.55
34	A"	1505	1432	5.19
35	A"	1386	1318	0.23
36	A"	1365	1299	0.36
37	A"	1281	1219	0.07
38	A"	1190	1132	0.04
39	A"	1131	1076	3.60
40	A"	1066	1015	2.27
41	A"	981	933	0.01
42	A"	865	824	0.01
43	A"	793	755	0.96
44	A"	635	604	0.05
45	A"	416	396	0.00
46	A"	356	339	0.06
47	A"	222	212	0.01
48	A"	38	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34734.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33049.6 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 mPW1PW91/6-31G**

A	B	C
0.15201	0.04892	0.04058

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.493	0.000
C2	-0.236	-0.224	1.199
C3	-0.236	-1.615	1.202
C4	-0.235	-2.317	0.000
C5	-0.236	-1.615	-1.202
C6	-0.236	-0.224	-1.199
C7	-0.190	2.000	0.000
C8	1.240	2.547	0.000
H9	-0.241	0.316	2.142
H10	-0.241	-2.153	2.145
H11	-0.238	-3.401	0.000
H12	-0.241	-2.153	-2.145
H13	-0.241	0.316	-2.142
H14	-0.724	2.381	-0.877
H15	-0.724	2.381	0.877
H16	1.788	2.205	0.882
H17	1.788	2.205	-0.882
H18	1.243	3.640	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		1.3972	2.4270	2.8094	2.4270	1.3972	1.5078	2.5281	2.1490	3.4059	3.8942	3.4059	2.1490	2.1386	2.1386	2.7929	2.7929	3.4768
C2	1.3972		1.3913	2.4117	2.7753	2.3984	2.5273	3.3603	1.0865	2.1480	3.3959	3.8605	3.3843	3.3668	2.6699	3.1777	3.7851	4.3078
C3	2.4270	1.3913		1.3917	2.4045	2.7753	3.8104	4.5765	2.1481	1.0851	2.1529	3.3901	3.8618	4.5313	4.0392	4.3353	4.7995	5.5904
C4	2.8094	2.4117	1.3917		1.3917	2.4117	4.3168	5.0818	3.3940	2.1513	1.0848	2.1513	3.3940	4.8036	4.8036	5.0315	5.0315	6.1372
C5	2.4270	2.7753	2.4045	1.3917		1.3913	3.8104	4.5765	3.8618	3.3901	2.1529	1.0851	2.1481	4.0392	4.5313	4.7995	4.3353	5.5904
C6	1.3972	2.3984	2.7753	2.4117	1.3913		2.5273	3.3603	3.3843	3.8605	3.3959	2.1480	1.0865	2.6699	3.3668	3.7851	3.1777	4.3078
C7	1.5078	2.5273	3.8104	4.3168	3.8104	2.5273		1.5307	2.7247	4.6743	5.4016	4.6743	2.7247	1.0951	1.0951	2.1756	2.1756	2.1781
C8	2.5281	3.3603	4.5765	5.0818	4.5765	3.3603	1.5307		3.4282	5.3737	6.1289	5.3737	3.4282	2.1568	2.1568	1.0931	1.0931	1.0934
H9	2.1490	1.0865	2.1481	3.3940	3.8618	3.3843	2.7247	3.4282		2.4691	4.2904	4.9469	4.2834	3.6890	2.4688	3.0450	4.1018	4.2233
H10	3.4059	2.1480	1.0851	2.1513	3.3901	3.8605	4.6743	5.3737	2.4691		2.4820	4.2900	4.9469	5.4700	4.7323	4.9702	5.6805	6.3529
H11	3.8942	3.3959	2.1529	1.0848	2.1529	3.3959	5.4016	6.1289	4.2904	2.4820		2.4820	4.2904	5.8685	5.8685	6.0263	6.0263	7.1956
H12	3.4059	3.8605	3.3901	2.1513	1.0851	2.1480	4.6743	5.3737	4.9469	4.2900	2.4820		2.4691	4.7323	5.4700	5.6805	4.9702	6.3529
H13	2.1490	3.3843	3.8618	3.3940	2.1481	1.0865	2.7247	3.4282	4.2834	4.9469	4.2904	2.4691		2.4688	3.6890	4.1018	3.0450	4.2233
H14	2.1386	3.3668	4.5313	4.8036	4.0392	2.6699	1.0951	2.1568	3.6890	5.4700	5.8685	4.7323	2.4688		1.7542	3.0715	2.5182	2.4948
H15	2.1386	2.6699	4.0392	4.8036	4.5313	3.3668	1.0951	2.1568	2.4688	4.7323	5.8685	5.4700	3.6890	1.7542		2.5182	3.0715	2.4948
H16	2.7929	3.1777	4.3353	5.0315	4.7995	3.7851	2.1756	1.0931	3.0450	4.9702	6.0263	5.6805	4.1018	3.0715	2.5182		1.7634	1.7701
H17	2.7929	3.7851	4.7995	5.0315	4.3353	3.1777	2.1756	1.0931	4.1018	5.6805	6.0263	4.9702	3.0450	2.5182	3.0715	1.7634		1.7701
H18	3.4768	4.3078	5.5904	6.1372	5.5904	4.3078	2.1781	1.0934	4.2233	6.3529	7.1956	6.3529	4.2233	2.4948	2.4948	1.7701	1.7701

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.002	C1	C2	H9	119.291
C1	C6	C5	121.002	C1	C6	H13	119.291
C1	C7	C8	112.607	C1	C7	H14	109.472
C1	C7	H15	109.472	C2	C1	C6	118.248
C2	C1	C7	120.863	C2	C3	C4	120.123
C2	C3	H10	119.805	C3	C2	H9	119.706
C3	C4	C5	119.501	C3	C4	H11	120.249
C4	C3	H10	120.072	C4	C5	C6	120.123
C4	C5	H12	120.072	C5	C4	H11	120.249
C5	C6	H13	119.706	C6	C1	C7	120.863
C6	C5	H12	119.805	C7	C8	H16	110.926
C7	C8	H17	110.926	C7	C8	H18	111.113
C8	C7	H14	109.329	C8	C7	H15	109.329
H14	C7	H15	106.443	H16	C8	H17	107.524
H16	C8	H18	108.105	H17	C8	H18	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.091
2	C	-0.149
3	C	-0.126
4	C	-0.130
5	C	-0.126
6	C	-0.149
7	C	-0.307
8	C	-0.385
9	H	0.118
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.118
14	H	0.134
15	H	0.134
16	H	0.138
17	H	0.138
18	H	0.131

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

	x	y	z	Total
	0.066	0.311	0.000	0.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.599	-0.021	0.000
y	-0.021	-43.972	0.000
z	0.000	0.000	-44.072

Traceless
	x	y	z
x	-7.577	-0.021	0.000
y	-0.021	3.863	0.000
z	0.000	0.000	3.714

Polar
3z²-r²	7.428
x²-y²	-7.627
xy	-0.021
xz	0.000
yz	0.000

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

	x	y	z
x	6.396	0.667	0.000
y	0.667	15.571	0.000
z	0.000	0.000	12.815

<r²> (average value of r²) Å²

<r²>	289.688
(<r²>)^1/2	17.020

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)