CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-310.723031
Energy at 298.15K	-310.733220
Nuclear repulsion energy	336.831730

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3097	23.60
2	A'	3099	3075	8.00
3	A'	3085	3061	11.99
4	A'	3037	3013	46.99
5	A'	2968	2945	37.32
6	A'	2960	2937	32.11
7	A'	1598	1586	4.27
8	A'	1494	1482	8.14
9	A'	1486	1475	1.19
10	A'	1463	1452	0.55
11	A'	1381	1371	1.10
12	A'	1317	1307	5.35
13	A'	1188	1179	0.71
14	A'	1177	1168	0.13
15	A'	1051	1043	7.71
16	A'	1025	1017	2.68
17	A'	987	980	0.10
18	A'	956	949	0.11
19	A'	940	933	1.01
20	A'	887	880	1.05
21	A'	760	755	5.11
22	A'	742	736	17.65
23	A'	694	688	19.23
24	A'	550	546	3.88
25	A'	486	483	2.81
26	A'	303	300	0.25
27	A'	132	130	0.41
28	A"	3107	3083	49.94
29	A"	3086	3062	7.88
30	A"	3042	3019	34.45
31	A"	2994	2971	11.64
32	A"	1578	1566	0.55
33	A"	1473	1462	5.83
34	A"	1450	1439	3.78
35	A"	1331	1321	0.32
36	A"	1327	1316	0.36
37	A"	1244	1234	0.05
38	A"	1159	1150	0.06
39	A"	1095	1087	1.97
40	A"	1030	1022	1.81
41	A"	929	921	0.00
42	A"	831	824	0.01
43	A"	774	768	0.67
44	A"	620	615	0.02
45	A"	403	400	0.00
46	A"	347	344	0.05
47	A"	216	214	0.01
48	A"	44	43	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33480.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 33222.8 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 BLYP/6-31G**

A	B	C
0.14921	0.04773	0.03962

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.495	0.000
C2	-0.237	-0.230	1.211
C3	-0.237	-1.635	1.214
C4	-0.236	-2.344	0.000
C5	-0.237	-1.635	-1.214
C6	-0.237	-0.230	-1.211
C7	-0.194	2.019	0.000
C8	1.249	2.588	0.000
H9	-0.243	0.314	2.161
H10	-0.243	-2.177	2.165
H11	-0.240	-3.437	0.000
H12	-0.243	-2.177	-2.165
H13	-0.243	0.314	-2.161
H14	-0.732	2.402	-0.884
H15	-0.732	2.402	0.884
H16	1.807	2.252	0.889
H17	1.807	2.252	-0.889
H18	1.239	3.690	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		1.4119	2.4523	2.8386	2.4523	1.4119	1.5244	2.5659	2.1690	3.4386	3.9318	3.4386	2.1690	2.1600	2.1600	2.8362	2.8362	3.5185
C2	1.4119		1.4052	2.4359	2.8034	2.4228	2.5550	3.4086	1.0947	2.1674	3.4277	3.8970	3.4163	3.4009	2.6984	3.2310	3.8401	4.3604
C3	2.4523	1.4052		1.4058	2.4289	2.8034	3.8511	4.6391	2.1669	1.0936	2.1725	3.4222	3.8981	4.5772	4.0812	4.4035	4.8691	5.6580
C4	2.8386	2.4359	1.4058		1.4058	2.4359	4.3627	5.1504	3.4253	2.1711	1.0932	2.1711	3.4253	4.8528	4.8528	5.1066	5.1066	6.2112
C5	2.4523	2.8034	2.4289	1.4058		1.4052	3.8511	4.6391	3.8981	3.4222	2.1725	1.0936	2.1669	4.0812	4.5772	4.8691	4.4035	5.6580
C6	1.4119	2.4228	2.8034	2.4359	1.4052		2.5550	3.4086	3.4163	3.8970	3.4277	2.1674	1.0947	2.6984	3.4009	3.8401	3.2310	4.3604
C7	1.5244	2.5550	3.8511	4.3627	3.8511	2.5550		1.5512	2.7535	4.7214	5.4558	4.7214	2.7535	1.1038	1.1038	2.2013	2.2013	2.2010
C8	2.5659	3.4086	4.6391	5.1504	4.6391	3.4086	1.5512		3.4744	5.4419	6.2060	5.4419	3.4744	2.1776	2.1776	1.1017	1.1017	1.1021
H9	2.1690	1.0947	2.1669	3.4253	3.8981	3.4163	2.7535	3.4744		2.4904	4.3286	4.9916	4.3228	3.7251	2.4963	3.0947	4.1546	4.2740
H10	3.4386	2.1674	1.0936	2.1711	3.4222	3.8970	4.7214	5.4419	2.4904		2.5046	4.3292	4.9916	5.5227	4.7796	5.0436	5.7562	6.4265
H11	3.9318	3.4277	2.1725	1.0932	2.1725	3.4277	5.4558	6.2060	4.3286	2.5046		2.5046	4.3286	5.9259	5.9259	6.1103	6.1103	7.2786
H12	3.4386	3.8970	3.4222	2.1711	1.0936	2.1674	4.7214	5.4419	4.9916	4.3292	2.5046		2.4904	4.7796	5.5227	5.7562	5.0436	6.4265
H13	2.1690	3.4163	3.8981	3.4253	2.1669	1.0947	2.7535	3.4744	4.3228	4.9916	4.3286	2.4904		2.4963	3.7251	4.1546	3.0947	4.2740
H14	2.1600	3.4009	4.5772	4.8528	4.0812	2.6984	1.1038	2.1776	3.7251	5.5227	5.9259	4.7796	2.4963		1.7684	3.1002	2.5432	2.5148
H15	2.1600	2.6984	4.0812	4.8528	4.5772	3.4009	1.1038	2.1776	2.4963	4.7796	5.9259	5.5227	3.7251	1.7684		2.5432	3.1002	2.5148
H16	2.8362	3.2310	4.4035	5.1066	4.8691	3.8401	2.2013	1.1017	3.0947	5.0436	6.1103	5.7562	4.1546	3.1002	2.5432		1.7776	1.7838
H17	2.8362	3.8401	4.8691	5.1066	4.4035	3.2310	2.2013	1.1017	4.1546	5.7562	6.1103	5.0436	3.0947	2.5432	3.1002	1.7776		1.7838
H18	3.5185	4.3604	5.6580	6.2112	5.6580	4.3604	2.2010	1.1021	4.2740	6.4265	7.2786	6.4265	4.2740	2.5148	2.5148	1.7838	1.7838

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.034	C1	C2	H9	119.298
C1	C6	C5	121.034	C1	C6	H13	119.298
C1	C7	C8	113.076	C1	C7	H14	109.500
C1	C7	H15	109.500	C2	C1	C6	118.181
C2	C1	C7	120.899	C2	C3	C4	120.122
C2	C3	H10	119.794	C3	C2	H9	119.668
C3	C4	C5	119.506	C3	C4	H11	120.246
C4	C3	H10	120.083	C4	C5	C6	120.122
C4	C5	H12	120.083	C5	C4	H11	120.246
C5	C6	H13	119.668	C6	C1	C7	120.899
C6	C5	H12	119.794	C7	C8	H16	111.016
C7	C8	H17	111.016	C7	C8	H18	110.965
C8	C7	H14	109.044	C8	C7	H15	109.044
H14	C7	H15	106.460	H16	C8	H17	107.553
H16	C8	H18	108.075	H17	C8	H18	108.075

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.161
2	C	-0.103
3	C	-0.057
4	C	-0.061
5	C	-0.057
6	C	-0.103
7	C	-0.222
8	C	-0.274
9	H	0.049
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.049
14	H	0.085
15	H	0.085
16	H	0.097
17	H	0.097
18	H	0.089

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

	x	y	z	Total
	0.053	0.306	0.000	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.480	-0.021	0.000
y	-0.021	-45.102	0.000
z	0.000	0.000	-45.271

Traceless
	x	y	z
x	-6.294	-0.021	0.000
y	-0.021	3.274	0.000
z	0.000	0.000	3.020

Polar
3z²-r²	6.040
x²-y²	-6.378
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	6.514	0.759	0.000
y	0.759	16.376	0.000
z	0.000	0.000	13.283

<r²> (average value of r²) Å²

<r²>	296.306
(<r²>)^1/2	17.214

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

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

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)