CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-310.774261
Energy at 298.15K	-310.784592
Nuclear repulsion energy	341.235787

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3075	22.87
2	A'	3185	3053	7.18
3	A'	3169	3038	12.41
4	A'	3123	2994	50.18
5	A'	3051	2925	33.46
6	A'	3048	2922	36.76
7	A'	1674	1604	5.20
8	A'	1540	1476	13.59
9	A'	1519	1456	4.22
10	A'	1499	1436	1.43
11	A'	1412	1353	3.51
12	A'	1357	1301	1.79
13	A'	1235	1184	0.10
14	A'	1205	1155	0.23
15	A'	1090	1044	8.38
16	A'	1059	1015	3.06
17	A'	1017	975	0.24
18	A'	990	949	0.15
19	A'	987	946	2.86
20	A'	915	877	1.55
21	A'	785	753	4.65
22	A'	765	734	25.78
23	A'	712	683	45.00
24	A'	561	537	8.92
25	A'	497	477	5.73
26	A'	307	294	0.24
27	A'	133	128	0.87
28	A"	3195	3062	47.56
29	A"	3170	3039	8.50
30	A"	3128	2999	38.53
31	A"	3087	2959	8.70
32	A"	1654	1586	0.81
33	A"	1508	1445	11.81
34	A"	1496	1434	5.53
35	A"	1371	1314	0.20
36	A"	1361	1305	0.30
37	A"	1277	1224	0.03
38	A"	1182	1133	0.04
39	A"	1123	1077	4.04
40	A"	1062	1018	2.76
41	A"	963	923	0.00
42	A"	852	817	0.02
43	A"	786	753	0.69
44	A"	627	601	0.06
45	A"	410	393	0.00
46	A"	352	337	0.06
47	A"	220	210	0.02
48	A"	25	24	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34443.8 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33017.9 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 B1B95/6-311G*

A	B	C
0.15266	0.04917	0.04081

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.492	0.000
C2	-0.236	-0.223	1.196
C3	-0.236	-1.611	1.199
C4	-0.235	-2.310	0.000
C5	-0.236	-1.611	-1.199
C6	-0.236	-0.223	-1.196
C7	-0.189	1.996	0.000
C8	1.240	2.537	0.000
H9	-0.241	0.317	2.138
H10	-0.241	-2.148	2.141
H11	-0.239	-3.394	0.000
H12	-0.241	-2.148	-2.141
H13	-0.241	0.317	-2.138
H14	-0.722	2.378	-0.875
H15	-0.722	2.378	0.875
H16	1.787	2.194	0.880
H17	1.787	2.194	-0.880
H18	1.249	3.629	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		1.3931	2.4207	2.8024	2.4207	1.3931	1.5047	2.5209	2.1451	3.3991	3.8865	3.3991	2.1451	2.1353	2.1353	2.7861	2.7861	3.4701
C2	1.3931		1.3879	2.4055	2.7677	2.3912	2.5211	3.3498	1.0859	2.1446	3.3893	3.8522	3.3769	3.3600	2.6652	3.1679	3.7742	4.2976
C3	2.4207	1.3879		1.3880	2.3978	2.7677	3.8013	4.5625	2.1443	1.0846	2.1490	3.3829	3.8536	4.5221	4.0313	4.3214	4.7849	5.5764
C4	2.8024	2.4055	1.3880		1.3880	2.4055	4.3067	5.0664	3.3871	2.1473	1.0841	2.1473	3.3871	4.7940	4.7940	5.0158	5.0158	6.1217
C5	2.4207	2.7677	2.3978	1.3880		1.3879	3.8013	4.5625	3.8536	3.3829	2.1490	1.0846	2.1443	4.0313	4.5221	4.7849	4.3214	5.5764
C6	1.3931	2.3912	2.7677	2.4055	1.3879		2.5211	3.3498	3.3769	3.8522	3.3893	2.1446	1.0859	2.6652	3.3600	3.7742	3.1679	4.2976
C7	1.5047	2.5211	3.8013	4.3067	3.8013	2.5211		1.5277	2.7190	4.6647	5.3907	4.6647	2.7190	1.0936	1.0936	2.1728	2.1728	2.1760
C8	2.5209	3.3498	4.5625	5.0664	4.5625	3.3498	1.5277		3.4192	5.3593	6.1126	5.3593	3.4192	2.1540	2.1540	1.0917	1.0917	1.0921
H9	2.1451	1.0859	2.1443	3.3871	3.8536	3.3769	2.7190	3.4192		2.4647	4.2830	4.9381	4.2758	3.6822	2.4643	3.0369	4.0925	4.2143
H10	3.3991	2.1446	1.0846	2.1473	3.3829	3.8522	4.6647	5.3593	2.4647		2.4776	4.2823	4.9381	5.4601	4.7240	4.9558	5.6655	6.3383
H11	3.8865	3.3893	2.1490	1.0841	2.1490	3.3893	5.3907	6.1126	4.2830	2.4776		2.4776	4.2830	5.8582	5.8582	6.0097	6.0097	7.1791
H12	3.3991	3.8522	3.3829	2.1473	1.0846	2.1446	4.6647	5.3593	4.9381	4.2823	2.4776		2.4647	4.7240	5.4601	5.6655	4.9558	6.3383
H13	2.1451	3.3769	3.8536	3.3871	2.1443	1.0859	2.7190	3.4192	4.2758	4.9381	4.2830	2.4647		2.4643	3.6822	4.0925	3.0369	4.2143
H14	2.1353	3.3600	4.5221	4.7940	4.0313	2.6652	1.0936	2.1540	3.6822	5.4601	5.8582	4.7240	2.4643		1.7507	3.0680	2.5162	2.4934
H15	2.1353	2.6652	4.0313	4.7940	4.5221	3.3600	1.0936	2.1540	2.4643	4.7240	5.8582	5.4601	3.6822	1.7507		2.5162	3.0680	2.4934
H16	2.7861	3.1679	4.3214	5.0158	4.7849	3.7742	2.1728	1.0917	3.0369	4.9558	6.0097	5.6655	4.0925	3.0680	2.5162		1.7601	1.7667
H17	2.7861	3.7742	4.7849	5.0158	4.3214	3.1679	2.1728	1.0917	4.0925	5.6655	6.0097	4.9558	3.0369	2.5162	3.0680	1.7601		1.7667
H18	3.4701	4.2976	5.5764	6.1217	5.5764	4.2976	2.1760	1.0921	4.2143	6.3383	7.1791	6.3383	4.2143	2.4934	2.4934	1.7667	1.7667

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.017	C1	C2	H9	119.310
C1	C6	C5	121.017	C1	C6	H13	119.310
C1	C7	C8	112.463	C1	C7	H14	109.520
C1	C7	H15	109.520	C2	C1	C6	118.237
C2	C1	C7	120.867	C2	C3	C4	120.124
C2	C3	H10	119.812	C3	C2	H9	119.672
C3	C4	C5	119.483	C3	C4	H11	120.258
C4	C3	H10	120.064	C4	C5	C6	120.124
C4	C5	H12	120.064	C5	C4	H11	120.258
C5	C6	H13	119.672	C6	C1	C7	120.867
C6	C5	H12	119.812	C7	C8	H16	111.001
C7	C8	H17	111.001	C7	C8	H18	111.227
C8	C7	H14	109.402	C8	C7	H15	109.402
H14	C7	H15	106.348	H16	C8	H17	107.447
H16	C8	H18	108.005	H17	C8	H18	108.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.052
2	C	-0.204
3	C	-0.203
4	C	-0.198
5	C	-0.203
6	C	-0.204
7	C	-0.516
8	C	-0.624
9	H	0.195
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.195
14	H	0.227
15	H	0.227
16	H	0.222
17	H	0.222
18	H	0.216

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

	x	y	z	Total
	0.042	0.291	0.000	0.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.911	-0.110	0.000
y	-0.110	-44.617	0.000
z	0.000	0.000	-44.603

Traceless
	x	y	z
x	-8.301	-0.110	0.000
y	-0.110	4.140	0.000
z	0.000	0.000	4.161

Polar
3z²-r²	8.322
x²-y²	-8.293
xy	-0.110
xz	0.000
yz	0.000

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

	x	y	z
x	7.449	0.755	0.000
y	0.755	16.211	0.000
z	0.000	0.000	13.299

<r²> (average value of r²) Å²

<r²>	288.836
(<r²>)^1/2	16.995

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)