CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-310.452151
Energy at 298.15K	-310.462305
HF Energy	-310.452151
Nuclear repulsion energy	337.935968

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3086	20.58
2	A'	3116	3064	4.94
3	A'	3100	3049	11.51
4	A'	3062	3011	39.68
5	A'	2984	2935	33.53
6	A'	2977	2927	28.80
7	A'	1622	1595	4.57
8	A'	1501	1476	10.60
9	A'	1489	1464	2.22
10	A'	1467	1443	1.12
11	A'	1383	1361	1.61
12	A'	1322	1300	3.29
13	A'	1205	1185	0.43
14	A'	1179	1159	0.14
15	A'	1061	1044	9.44
16	A'	1035	1018	2.61
17	A'	989	972	0.18
18	A'	963	947	2.65
19	A'	951	935	0.07
20	A'	882	868	1.36
21	A'	766	754	3.18
22	A'	743	731	22.49
23	A'	692	680	27.39
24	A'	549	539	5.08
25	A'	486	478	3.71
26	A'	301	296	0.25
27	A'	131	129	0.56
28	A"	3125	3073	40.13
29	A"	3101	3049	8.37
30	A"	3065	3014	27.73
31	A"	3016	2966	9.92
32	A"	1601	1575	0.56
33	A"	1478	1453	8.72
34	A"	1457	1433	4.52
35	A"	1369	1346	0.27
36	A"	1322	1300	0.39
37	A"	1247	1226	0.09
38	A"	1158	1139	0.04
39	A"	1100	1082	2.87
40	A"	1036	1019	2.40
41	A"	922	907	0.00
42	A"	827	814	0.02
43	A"	774	761	0.99
44	A"	616	606	0.04
45	A"	400	393	0.00
46	A"	349	343	0.05
47	A"	221	217	0.01
48	A"	36	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33654.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33099.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.14961	0.04827	0.04003

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.498	0.000
C2	-0.238	-0.225	1.208
C3	-0.238	-1.626	1.212
C4	-0.237	-2.332	0.000
C5	-0.238	-1.626	-1.212
C6	-0.238	-0.225	-1.208
C7	-0.190	2.013	0.000
C8	1.251	2.560	0.000
H9	-0.244	0.322	2.159
H10	-0.244	-2.168	2.163
H11	-0.241	-3.427	0.000
H12	-0.244	-2.168	-2.163
H13	-0.244	0.322	-2.159
H14	-0.726	2.401	-0.886
H15	-0.726	2.401	0.886
H16	1.804	2.214	0.890
H17	1.804	2.214	-0.890
H18	1.256	3.664	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		1.4080	2.4457	2.8308	2.4457	1.4080	1.5154	2.5426	2.1664	3.4339	3.9258	3.4339	2.1664	2.1546	2.1546	2.8110	2.8110	3.5002
C2	1.4080		1.4016	2.4296	2.7965	2.4166	2.5435	3.3810	1.0968	2.1658	3.4232	3.8918	3.4116	3.3934	2.6896	3.1965	3.8104	4.3374
C3	2.4457	1.4016		1.4024	2.4232	2.7965	3.8359	4.6054	2.1664	1.0954	2.1708	3.4182	3.8933	4.5665	4.0693	4.3612	4.8305	5.6291
C4	2.8308	2.4296	1.4024		1.4024	2.4296	4.3458	5.1139	3.4217	2.1695	1.0950	2.1695	3.4217	4.8400	4.8400	5.0626	5.0626	6.1796
C5	2.4457	2.7965	2.4232	1.4024		1.4016	3.8359	4.6054	3.8933	3.4182	2.1708	1.0954	2.1664	4.0693	4.5665	4.8305	4.3612	5.6291
C6	1.4080	2.4166	2.7965	2.4296	1.4016		2.5435	3.3810	3.4116	3.8918	3.4232	2.1658	1.0968	2.6896	3.3934	3.8104	3.1965	4.3374
C7	1.5154	2.5435	3.8359	4.3458	3.8359	2.5435		1.5406	2.7432	4.7082	5.4408	4.7082	2.7432	1.1057	1.1057	2.1923	2.1923	2.1944
C8	2.5426	3.3810	4.6054	5.1139	4.6054	3.3810	1.5406		3.4503	5.4104	6.1707	5.4104	3.4503	2.1718	2.1718	1.1036	1.1036	1.1038
H9	2.1664	1.0968	2.1664	3.4217	3.8933	3.4116	2.7432	3.4503		2.4904	4.3267	4.9886	4.3185	3.7184	2.4850	3.0631	4.1316	4.2521
H10	3.4339	2.1658	1.0954	2.1695	3.4182	3.8918	4.7082	5.4104	2.4904		2.5030	4.3266	4.9886	5.5142	4.7687	5.0020	5.7203	6.3989
H11	3.9258	3.4232	2.1708	1.0950	2.1708	3.4232	5.4408	6.1707	4.3267	2.5030		2.5030	4.3267	5.9149	5.9149	6.0665	6.0665	7.2478
H12	3.4339	3.8918	3.4182	2.1695	1.0954	2.1658	4.7082	5.4104	4.9886	4.3266	2.5030		2.4904	4.7687	5.5142	5.7203	5.0020	6.3989
H13	2.1664	3.4116	3.8933	3.4217	2.1664	1.0968	2.7432	3.4503	4.3185	4.9886	4.3267	2.4904		2.4850	3.7184	4.1316	3.0631	4.2521
H14	2.1546	3.3934	4.5665	4.8400	4.0693	2.6896	1.1057	2.1718	3.7184	5.5142	5.9149	4.7687	2.4850		1.7717	3.0964	2.5365	2.5117
H15	2.1546	2.6896	4.0693	4.8400	4.5665	3.3934	1.1057	2.1718	2.4850	4.7687	5.9149	5.5142	3.7184	1.7717		2.5365	3.0964	2.5117
H16	2.8110	3.1965	4.3612	5.0626	4.8305	3.8104	2.1923	1.1036	3.0631	5.0020	6.0665	5.7203	4.1316	3.0964	2.5365		1.7801	1.7873
H17	2.8110	3.8104	4.8305	5.0626	4.3612	3.1965	2.1923	1.1036	4.1316	5.7203	6.0665	5.0020	3.0631	2.5365	3.0964	1.7801		1.7873
H18	3.5002	4.3374	5.6291	6.1796	5.6291	4.3374	2.1944	1.1038	4.2521	6.3989	7.2478	6.3989	4.2521	2.5117	2.5117	1.7873	1.7873

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.027	C1	C2	H9	119.221
C1	C6	C5	121.027	C1	C6	H13	119.221
C1	C7	C8	112.604	C1	C7	H14	109.580
C1	C7	H15	109.580	C2	C1	C6	118.215
C2	C1	C7	120.877	C2	C3	C4	120.105
C2	C3	H10	119.804	C3	C2	H9	119.752
C3	C4	C5	119.521	C3	C4	H11	120.239
C4	C3	H10	120.090	C4	C5	C6	120.105
C4	C5	H12	120.090	C5	C4	H11	120.239
C5	C6	H13	119.752	C6	C1	C7	120.877
C6	C5	H12	119.804	C7	C8	H16	110.927
C7	C8	H17	110.927	C7	C8	H18	111.081
C8	C7	H14	109.203	C8	C7	H15	109.203
H14	C7	H15	106.483	H16	C8	H17	107.509
H16	C8	H18	108.129	H17	C8	H18	108.129

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.179
2	C	-0.185
3	C	-0.137
4	C	-0.140
5	C	-0.137
6	C	-0.185
7	C	-0.380
8	C	-0.474
9	H	0.128
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.128
14	H	0.157
15	H	0.157
16	H	0.164
17	H	0.164
18	H	0.158

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

	x	y	z	Total
	0.064	0.312	0.000	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.656	-0.016	-0.003
y	-0.016	-44.340	-0.000
z	-0.003	-0.000	-44.508

Traceless
	x	y	z
x	-7.232	-0.016	-0.003
y	-0.016	3.742	-0.000
z	-0.003	-0.000	3.490

Polar
3z²-r²	6.980
x²-y²	-7.317
xy	-0.016
xz	-0.003
yz	-0.000

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

	x	y	z
x	6.443	0.745	-0.004
y	0.745	16.157	-0.001
z	-0.004	-0.001	13.114

<r²> (average value of r²) Å²

<r²>	293.523
(<r²>)^1/2	17.133

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

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

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)