CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-309.012411
Energy at 298.15K	-309.022919
Nuclear repulsion energy	340.846996

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3100	12.11
2	A'	3216	3076	3.43
3	A'	3200	3061	7.55
4	A'	3144	3008	34.94
5	A'	3074	2941	21.24
6	A'	3068	2935	25.24
7	A'	1649	1578	4.71
8	A'	1564	1496	8.57
9	A'	1551	1484	10.51
10	A'	1538	1472	6.86
11	A'	1454	1391	6.25
12	A'	1365	1306	0.61
13	A'	1246	1192	0.33
14	A'	1238	1185	0.15
15	A'	1104	1057	16.22
16	A'	1065	1019	2.98
17	A'	1042	997	0.14
18	A'	1039	994	0.13
19	A'	979	936	1.21
20	A'	945	904	1.79
21	A'	800	765	14.47
22	A'	786	752	13.59
23	A'	735	703	57.58
24	A'	578	553	9.61
25	A'	510	488	6.71
26	A'	313	299	0.23
27	A'	134	128	1.04
28	A"	3225	3085	24.04
29	A"	3200	3061	4.13
30	A"	3154	3018	23.73
31	A"	3116	2981	3.62
32	A"	1634	1563	1.13
33	A"	1557	1489	12.39
34	A"	1512	1446	9.22
35	A"	1403	1342	0.73
36	A"	1349	1290	0.00
37	A"	1294	1238	0.43
38	A"	1228	1175	0.13
39	A"	1145	1095	2.23
40	A"	1078	1032	4.01
41	A"	1009	965	0.01
42	A"	876	838	0.01
43	A"	808	773	1.55
44	A"	651	623	0.09
45	A"	419	401	0.00
46	A"	355	340	0.08
47	A"	229	219	0.01
48	A"	31	30	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34923.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33411.6 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 B1B95/3-21G

A	B	C
0.15008	0.04953	0.04110

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	0.501	0.000
C2	-0.247	-0.211	1.202
C3	-0.247	-1.603	1.204
C4	-0.246	-2.303	0.000
C5	-0.247	-1.603	-1.204
C6	-0.247	-0.211	-1.202
C7	-0.185	2.011	0.000
C8	1.282	2.486	0.000
H9	-0.251	0.333	2.140
H10	-0.250	-2.141	2.144
H11	-0.248	-3.386	0.000
H12	-0.250	-2.141	-2.144
H13	-0.251	0.333	-2.140
H14	-0.699	2.403	-0.884
H15	-0.699	2.403	0.884
H16	1.799	2.104	0.885
H17	1.799	2.104	-0.885
H18	1.344	3.578	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		1.3964	2.4236	2.8039	2.4236	1.3964	1.5116	2.5061	2.1466	3.4020	3.8867	3.4020	2.1466	2.1455	2.1455	2.7469	2.7469	3.4644
C2	1.3964		1.3921	2.4129	2.7790	2.4030	2.5267	3.3243	1.0846	2.1478	3.3949	3.8621	3.3855	3.3742	2.6715	3.1057	3.7281	4.2810
C3	2.4236	1.3921		1.3925	2.4073	2.7790	3.8096	4.5278	2.1504	1.0831	2.1513	3.3903	3.8636	4.5397	4.0439	4.2462	4.7213	5.5515
C4	2.8039	2.4129	1.3925		1.3925	2.4129	4.3147	5.0265	3.3954	2.1498	1.0828	2.1498	3.3954	4.8098	4.8098	4.9387	4.9387	6.0921
C5	2.4236	2.7790	2.4073	1.3925		1.3921	3.8096	4.5278	3.8636	3.3903	2.1513	1.0831	2.1504	4.0439	4.5397	4.7213	4.2462	5.5515
C6	1.3964	2.4030	2.7790	2.4129	1.3921		2.5267	3.3243	3.3855	3.8621	3.3949	2.1478	1.0846	2.6715	3.3742	3.7281	3.1057	4.2810
C7	1.5116	2.5267	3.8096	4.3147	3.8096	2.5267		1.5422	2.7204	4.6732	5.3974	4.6732	2.7204	1.0952	1.0952	2.1749	2.1749	2.1891
C8	2.5061	3.3243	4.5278	5.0265	4.5278	3.3243	1.5422		3.4006	5.3242	6.0676	5.3242	3.4006	2.1714	2.1714	1.0935	1.0935	1.0942
H9	2.1466	1.0846	2.1504	3.3954	3.8636	3.3855	2.7204	3.4006		2.4738	4.2906	4.9467	4.2801	3.6920	2.4624	2.9862	4.0610	4.2015
H10	3.4020	2.1478	1.0831	2.1498	3.3903	3.8621	4.6732	5.3242	2.4738		2.4790	4.2874	4.9467	5.4785	4.7364	4.8792	5.6030	6.3120
H11	3.8867	3.3949	2.1513	1.0828	2.1513	3.3949	5.3974	6.0676	4.2906	2.4790		2.4790	4.2906	5.8732	5.8732	5.9261	5.9261	7.1436
H12	3.4020	3.8621	3.3903	2.1498	1.0831	2.1478	4.6732	5.3242	4.9467	4.2874	2.4790		2.4738	4.7364	5.4785	5.6030	4.8792	6.3120
H13	2.1466	3.3855	3.8636	3.3954	2.1504	1.0846	2.7204	3.4006	4.2801	4.9467	4.2906	2.4738		2.4624	3.6920	4.0610	2.9862	4.2015
H14	2.1455	3.3742	4.5397	4.8098	4.0439	2.6715	1.0952	2.1714	3.6920	5.4785	5.8732	4.7364	2.4624		1.7681	3.0761	2.5165	2.5171
H15	2.1455	2.6715	4.0439	4.8098	4.5397	3.3742	1.0952	2.1714	2.4624	4.7364	5.8732	5.4785	3.6920	1.7681		2.5165	3.0761	2.5171
H16	2.7469	3.1057	4.2462	4.9387	4.7213	3.7281	2.1749	1.0935	2.9862	4.8792	5.9261	5.6030	4.0610	3.0761	2.5165		1.7698	1.7784
H17	2.7469	3.7281	4.7213	4.9387	4.2462	3.1057	2.1749	1.0935	4.0610	5.6030	5.9261	4.8792	2.9862	2.5165	3.0761	1.7698		1.7784
H18	3.4644	4.2810	5.5515	6.0921	5.5515	4.2810	2.1891	1.0942	4.2015	6.3120	7.1436	6.3120	4.2015	2.5171	2.5171	1.7784	1.7784

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.720	C1	C2	H9	119.283
C1	C6	C5	120.720	C1	C6	H13	119.283
C1	C7	C8	110.291	C1	C7	H14	109.750
C1	C7	H15	109.750	C2	C1	C6	118.733
C2	C1	C7	120.602	C2	C3	C4	120.105
C2	C3	H10	119.869	C3	C2	H9	119.996
C3	C4	C5	119.616	C3	C4	H11	120.192
C4	C3	H10	120.026	C4	C5	C6	120.105
C4	C5	H12	120.026	C5	C4	H11	120.192
C5	C6	H13	119.996	C6	C1	C7	120.602
C6	C5	H12	119.869	C7	C8	H16	110.043
C7	C8	H17	110.043	C7	C8	H18	111.124
C8	C7	H14	109.678	C8	C7	H15	109.678
H14	C7	H15	107.650	H16	C8	H17	108.038
H16	C8	H18	108.760	H17	C8	H18	108.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	-0.204
3	C	-0.209
4	C	-0.214
5	C	-0.209
6	C	-0.204
7	C	-0.477
8	C	-0.585
9	H	0.202
10	H	0.209
11	H	0.208
12	H	0.209
13	H	0.202
14	H	0.218
15	H	0.218
16	H	0.213
17	H	0.213
18	H	0.203

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

	x	y	z	Total
	0.121	0.322	0.000	0.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.994	0.067	0.000
y	0.067	-43.871	0.000
z	0.000	0.000	-43.947

Traceless
	x	y	z
x	-9.085	0.067	0.000
y	0.067	4.599	0.000
z	0.000	0.000	4.486

Polar
3z²-r²	8.972
x²-y²	-9.123
xy	0.067
xz	0.000
yz	0.000

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

	x	y	z
x	5.367	0.641	0.000
y	0.641	14.650	0.000
z	0.000	0.000	12.085

<r²> (average value of r²) Å²

<r²>	287.424
(<r²>)^1/2	16.954

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)