CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-310.729344
Energy at 298.15K	-310.739668
Nuclear repulsion energy	340.739251

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3080	17.67
2	A'	3204	3059	4.44
3	A'	3188	3044	10.28
4	A'	3147	3005	38.21
5	A'	3063	2924	35.74
6	A'	3062	2923	24.38
7	A'	1682	1606	4.92
8	A'	1543	1473	11.27
9	A'	1514	1446	2.53
10	A'	1494	1426	1.05
11	A'	1410	1346	1.60
12	A'	1356	1295	3.03
13	A'	1236	1180	0.42
14	A'	1206	1151	0.18
15	A'	1088	1039	8.48
16	A'	1063	1015	2.25
17	A'	1013	967	0.21
18	A'	1000	954	0.07
19	A'	988	943	2.87
20	A'	923	881	1.24
21	A'	786	750	5.66
22	A'	768	733	22.38
23	A'	715	682	26.19
24	A'	560	535	5.71
25	A'	497	475	3.54
26	A'	307	293	0.28
27	A'	134	128	0.55
28	A"	3213	3068	35.24
29	A"	3189	3045	6.74
30	A"	3151	3008	28.39
31	A"	3107	2966	8.98
32	A"	1662	1587	0.70
33	A"	1503	1435	9.19
34	A"	1498	1430	4.70
35	A"	1383	1321	0.23
36	A"	1355	1294	0.44
37	A"	1273	1216	0.05
38	A"	1183	1129	0.04
39	A"	1125	1074	3.47
40	A"	1061	1013	2.11
41	A"	974	930	0.01
42	A"	861	822	0.01
43	A"	787	751	0.78
44	A"	624	596	0.04
45	A"	411	393	0.00
46	A"	354	338	0.04
47	A"	223	213	0.01
48	A"	19	18	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34560.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32998.8 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 B1B95/6-31G**

A	B	C
0.15220	0.04903	0.04068

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.493	0.000
C2	-0.236	-0.223	1.198
C3	-0.236	-1.613	1.201
C4	-0.235	-2.314	0.000
C5	-0.236	-1.613	-1.201
C6	-0.236	-0.223	-1.198
C7	-0.189	1.999	0.000
C8	1.241	2.541	0.000
H9	-0.241	0.318	2.140
H10	-0.241	-2.151	2.144
H11	-0.239	-3.399	0.000
H12	-0.241	-2.151	-2.144
H13	-0.241	0.318	-2.140
H14	-0.722	2.380	-0.877
H15	-0.722	2.380	0.877
H16	1.788	2.198	0.881
H17	1.788	2.198	-0.881
H18	1.247	3.634	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		1.3957	2.4247	2.8068	2.4247	1.3957	1.5067	2.5249	2.1472	3.4036	3.8915	3.4036	2.1472	2.1370	2.1370	2.7885	2.7885	3.4738
C2	1.3957		1.3903	2.4097	2.7728	2.3960	2.5248	3.3553	1.0865	2.1471	3.3940	3.8579	3.3817	3.3642	2.6672	3.1711	3.7789	4.3030
C3	2.4247	1.3903		1.3905	2.4022	2.7728	3.8070	4.5701	2.1476	1.0851	2.1517	3.3879	3.8593	4.5278	4.0356	4.3270	4.7914	5.5841
C4	2.8068	2.4097	1.3905		1.3905	2.4097	4.3130	5.0748	3.3923	2.1502	1.0847	2.1502	3.3923	4.7997	4.7997	5.0226	5.0226	6.1304
C5	2.4247	2.7728	2.4022	1.3905		1.3903	3.8070	4.5701	3.8593	3.3879	2.1517	1.0851	2.1476	4.0356	4.5278	4.7914	4.3270	5.5841
C6	1.3957	2.3960	2.7728	2.4097	1.3903		2.5248	3.3553	3.3817	3.8579	3.3940	2.1471	1.0865	2.6672	3.3642	3.7789	3.1711	4.3030
C7	1.5067	2.5248	3.8070	4.3130	3.8070	2.5248		1.5294	2.7217	4.6708	5.3976	4.6708	2.7217	1.0946	1.0946	2.1736	2.1736	2.1770
C8	2.5249	3.3553	4.5701	5.0748	4.5701	3.3553	1.5294		3.4232	5.3672	6.1216	5.3672	3.4232	2.1556	2.1556	1.0927	1.0927	1.0929
H9	2.1472	1.0865	2.1476	3.3923	3.8593	3.3817	2.7217	3.4232		2.4687	4.2888	4.9444	4.2801	3.6859	2.4650	3.0385	4.0961	4.2182
H10	3.4036	2.1471	1.0851	2.1502	3.3879	3.8579	4.6708	5.3672	2.4687		2.4807	4.2879	4.9444	5.4665	4.7286	4.9617	5.6725	6.3465
H11	3.8915	3.3940	2.1517	1.0847	2.1517	3.3940	5.3976	6.1216	4.2888	2.4807		2.4807	4.2888	5.8645	5.8645	6.0171	6.0171	7.1884
H12	3.4036	3.8579	3.3879	2.1502	1.0851	2.1471	4.6708	5.3672	4.9444	4.2879	2.4807		2.4687	4.7286	5.4665	5.6725	4.9617	6.3465
H13	2.1472	3.3817	3.8593	3.3923	2.1476	1.0865	2.7217	3.4232	4.2801	4.9444	4.2888	2.4687		2.4650	3.6859	4.0961	3.0385	4.2182
H14	2.1370	3.3642	4.5278	4.7997	4.0356	2.6672	1.0946	2.1556	3.6859	5.4665	5.8645	4.7286	2.4650		1.7545	3.0696	2.5158	2.4943
H15	2.1370	2.6672	4.0356	4.7997	4.5278	3.3642	1.0946	2.1556	2.4650	4.7286	5.8645	5.4665	3.6859	1.7545		2.5158	3.0696	2.4943
H16	2.7885	3.1711	4.3270	5.0226	4.7914	3.7789	2.1736	1.0927	3.0385	4.9617	6.0171	5.6725	4.0961	3.0696	2.5158		1.7629	1.7697
H17	2.7885	3.7789	4.7914	5.0226	4.3270	3.1711	2.1736	1.0927	4.0961	5.6725	6.0171	4.9617	3.0385	2.5158	3.0696	1.7629		1.7697
H18	3.4738	4.3030	5.5841	6.1304	5.5841	4.3030	2.1770	1.0929	4.2182	6.3465	7.1884	6.3465	4.2182	2.4943	2.4943	1.7697	1.7697

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.993	C1	C2	H9	119.259
C1	C6	C5	120.993	C1	C6	H13	119.259
C1	C7	C8	112.527	C1	C7	H14	109.454
C1	C7	H15	109.454	C2	C1	C6	118.271
C2	C1	C7	120.849	C2	C3	C4	120.124
C2	C3	H10	119.800	C3	C2	H9	119.748
C3	C4	C5	119.497	C3	C4	H11	120.251
C4	C3	H10	120.076	C4	C5	C6	120.124
C4	C5	H12	120.076	C5	C4	H11	120.251
C5	C6	H13	119.748	C6	C1	C7	120.849
C6	C5	H12	119.800	C7	C8	H16	110.879
C7	C8	H17	110.879	C7	C8	H18	111.141
C8	C7	H14	109.344	C8	C7	H15	109.344
H14	C7	H15	106.537	H16	C8	H17	107.541
H16	C8	H18	108.132	H17	C8	H18	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.085
2	C	-0.131
3	C	-0.111
4	C	-0.113
5	C	-0.111
6	C	-0.131
7	C	-0.280
8	C	-0.350
9	H	0.101
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.101
14	H	0.122
15	H	0.122
16	H	0.126
17	H	0.126
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
	0.067	0.308	0.000	0.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.464	-0.014	0.000
y	-0.014	-44.128	0.000
z	0.000	0.000	-44.256

Traceless
	x	y	z
x	-7.272	-0.014	0.000
y	-0.014	3.732	0.000
z	0.000	0.000	3.540

Polar
3z²-r²	7.080
x²-y²	-7.336
xy	-0.014
xz	0.000
yz	0.000

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

	x	y	z
x	6.406	0.682	0.000
y	0.682	15.630	0.000
z	0.000	0.000	12.849

<r²> (average value of r²) Å²

<r²>	289.167
(<r²>)^1/2	17.005

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)