CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-309.066092
Energy at 298.15K	-309.076635
Nuclear repulsion energy	339.863403

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3100	11.89
2	A'	3201	3077	5.16
3	A'	3187	3063	6.69
4	A'	3130	3009	35.56
5	A'	3062	2944	20.87
6	A'	3056	2937	26.99
7	A'	1644	1580	4.71
8	A'	1563	1502	8.48
9	A'	1550	1490	10.98
10	A'	1538	1478	7.33
11	A'	1452	1396	6.29
12	A'	1364	1311	0.67
13	A'	1242	1194	0.32
14	A'	1239	1191	0.24
15	A'	1104	1061	16.15
16	A'	1066	1025	3.13
17	A'	1041	1001	0.35
18	A'	1033	993	0.12
19	A'	974	937	1.14
20	A'	941	905	1.90
21	A'	799	768	12.71
22	A'	784	754	15.04
23	A'	733	704	60.22
24	A'	580	558	9.56
25	A'	511	491	7.06
26	A'	316	303	0.20
27	A'	135	130	1.07
28	A"	3210	3085	26.08
29	A"	3188	3064	3.07
30	A"	3142	3020	23.75
31	A"	3103	2983	3.66
32	A"	1627	1564	1.23
33	A"	1556	1496	12.14
34	A"	1510	1451	9.43
35	A"	1404	1350	0.63
36	A"	1350	1298	0.00
37	A"	1294	1244	0.48
38	A"	1229	1181	0.13
39	A"	1145	1101	2.13
40	A"	1077	1035	4.05
41	A"	1003	964	0.01
42	A"	871	838	0.01
43	A"	809	777	1.86
44	A"	658	632	0.09
45	A"	421	405	0.00
46	A"	358	344	0.13
47	A"	226	217	0.02
48	A"	47	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34849.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33497.0 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 B3PW91/3-21G

A	B	C
0.14976	0.04911	0.04075

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	0.499	0.000
C2	-0.244	-0.215	1.204
C3	-0.244	-1.610	1.206
C4	-0.244	-2.312	0.000
C5	-0.244	-1.610	-1.206
C6	-0.244	-0.215	-1.204
C7	-0.188	2.014	0.000
C8	1.277	2.508	0.000
H9	-0.249	0.328	2.145
H10	-0.248	-2.149	2.148
H11	-0.247	-3.397	0.000
H12	-0.248	-2.149	-2.148
H13	-0.249	0.328	-2.145
H14	-0.707	2.403	-0.885
H15	-0.707	2.403	0.885
H16	1.801	2.136	0.887
H17	1.801	2.136	-0.887
H18	1.321	3.604	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		1.4001	2.4299	2.8115	2.4299	1.4001	1.5157	2.5203	2.1523	3.4102	3.8965	3.4102	2.1523	2.1501	2.1501	2.7657	2.7657	3.4774
C2	1.4001		1.3952	2.4185	2.7851	2.4084	2.5340	3.3437	1.0865	2.1524	3.4025	3.8704	3.3934	3.3816	2.6778	3.1319	3.7525	4.2996
C3	2.4299	1.3952		1.3956	2.4123	2.7851	3.8199	4.5531	2.1536	1.0854	2.1561	3.3974	3.8716	4.5493	4.0527	4.2796	4.7534	5.5763
C4	2.8115	2.4185	1.3956		1.3956	2.4185	4.3265	5.0548	3.4019	2.1544	1.0850	2.1544	3.4019	4.8203	4.8203	4.9749	4.9749	6.1199
C5	2.4299	2.7851	2.4123	1.3956		1.3952	3.8199	4.5531	3.8716	3.3974	2.1561	1.0854	2.1536	4.0527	4.5493	4.7534	4.2796	5.5763
C6	1.4001	2.4084	2.7851	2.4185	1.3952		2.5340	3.3437	3.3934	3.8704	3.4025	2.1524	1.0865	2.6778	3.3816	3.7525	3.1319	4.2996
C7	1.5157	2.5340	3.8199	4.3265	3.8199	2.5340		1.5463	2.7294	4.6851	5.4115	4.6851	2.7294	1.0975	1.0975	2.1815	2.1815	2.1923
C8	2.5203	3.3437	4.5531	5.0548	4.5531	3.3437	1.5463		3.4185	5.3511	6.0989	5.3511	3.4185	2.1748	2.1748	1.0958	1.0958	1.0968
H9	2.1523	1.0865	2.1536	3.4019	3.8716	3.3934	2.7294	3.4185		2.4771	4.2988	4.9570	4.2909	3.7018	2.4708	3.0090	4.0824	4.2193
H10	3.4102	2.1524	1.0854	2.1544	3.3974	3.8704	4.6851	5.3511	2.4771		2.4844	4.2964	4.9570	5.4898	4.7466	4.9142	5.6366	6.3388
H11	3.8965	3.4025	2.1561	1.0850	2.1561	3.4025	5.4115	6.0989	4.2988	2.4844		2.4844	4.2988	5.8857	5.8857	5.9658	5.9658	7.1748
H12	3.4102	3.8704	3.3974	2.1544	1.0854	2.1524	4.6851	5.3511	4.9570	4.2964	2.4844		2.4771	4.7466	5.4898	5.6366	4.9142	6.3388
H13	2.1523	3.3934	3.8716	3.4019	2.1536	1.0865	2.7294	3.4185	4.2909	4.9570	4.2988	2.4771		2.4708	3.7018	4.0824	3.0090	4.2193
H14	2.1501	3.3816	4.5493	4.8203	4.0527	2.6778	1.0975	2.1748	3.7018	5.4898	5.8857	4.7466	2.4708		1.7708	3.0827	2.5222	2.5174
H15	2.1501	2.6778	4.0527	4.8203	4.5493	3.3816	1.0975	2.1748	2.4708	4.7466	5.8857	5.4898	3.7018	1.7708		2.5222	3.0827	2.5174
H16	2.7657	3.1319	4.2796	4.9749	4.7534	3.7525	2.1815	1.0958	3.0090	4.9142	5.9658	5.6366	4.0824	3.0827	2.5222		1.7740	1.7819
H17	2.7657	3.7525	4.7534	4.9749	4.2796	3.1319	2.1815	1.0958	4.0824	5.6366	5.9658	4.9142	3.0090	2.5222	3.0827	1.7740		1.7819
H18	3.4774	4.2996	5.5763	6.1199	5.5763	4.2996	2.1923	1.0968	4.2193	6.3388	7.1748	6.3388	4.2193	2.5174	2.5174	1.7819	1.7819

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.751	C1	C2	H9	119.359
C1	C6	C5	120.751	C1	C6	H13	119.359
C1	C7	C8	110.782	C1	C7	H14	109.691
C1	C7	H15	109.691	C2	C1	C6	118.660
C2	C1	C7	120.646	C2	C3	C4	120.124
C2	C3	H10	119.861	C3	C2	H9	119.890
C3	C4	C5	119.592	C3	C4	H11	120.204
C4	C3	H10	120.015	C4	C5	C6	120.124
C4	C5	H12	120.015	C5	C4	H11	120.204
C5	C6	H13	119.890	C6	C1	C7	120.646
C6	C5	H12	119.861	C7	C8	H16	110.150
C7	C8	H17	110.150	C7	C8	H18	110.939
C8	C7	H14	109.526	C8	C7	H15	109.526
H14	C7	H15	107.563	H16	C8	H17	108.095
H16	C8	H18	108.719	H17	C8	H18	108.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	-0.214
3	C	-0.214
4	C	-0.219
5	C	-0.214
6	C	-0.214
7	C	-0.489
8	C	-0.600
9	H	0.208
10	H	0.213
11	H	0.213
12	H	0.213
13	H	0.208
14	H	0.222
15	H	0.222
16	H	0.217
17	H	0.217
18	H	0.207

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

	x	y	z	Total
	0.116	0.334	0.000	0.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.091	0.058	0.000
y	0.058	-43.828	0.000
z	0.000	0.000	-43.892

Traceless
	x	y	z
x	-9.231	0.058	0.000
y	0.058	4.663	0.000
z	0.000	0.000	4.568

Polar
3z²-r²	9.136
x²-y²	-9.263
xy	0.058
xz	0.000
yz	0.000

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

	x	y	z
x	5.376	0.639	0.000
y	0.639	14.738	0.000
z	0.000	0.000	12.138

<r²> (average value of r²) Å²

<r²>	289.420
(<r²>)^1/2	17.012

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)