CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-310.944712
Energy at 298.15K	-310.955107
Nuclear repulsion energy	339.686479

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3080	24.52
2	A'	3165	3058	10.01
3	A'	3150	3044	11.91
4	A'	3093	2989	56.22
5	A'	3030	2928	30.88
6	A'	3029	2927	41.77
7	A'	1652	1597	4.85
8	A'	1537	1485	13.83
9	A'	1525	1474	3.88
10	A'	1505	1455	1.06
11	A'	1420	1372	2.85
12	A'	1360	1314	2.29
13	A'	1226	1185	0.07
14	A'	1207	1167	0.25
15	A'	1087	1050	7.92
16	A'	1053	1018	3.65
17	A'	1020	986	0.05
18	A'	985	952	0.12
19	A'	973	940	1.55
20	A'	913	882	1.68
21	A'	784	758	5.92
22	A'	765	739	23.05
23	A'	713	689	46.02
24	A'	567	548	8.31
25	A'	501	484	5.85
26	A'	312	302	0.20
27	A'	135	130	0.84
28	A"	3174	3067	54.21
29	A"	3152	3046	7.53
30	A"	3100	2995	42.90
31	A"	3059	2956	9.16
32	A"	1631	1576	0.97
33	A"	1513	1462	10.30
34	A"	1492	1442	6.20
35	A"	1370	1323	0.37
36	A"	1345	1300	0.11
37	A"	1278	1235	0.04
38	A"	1185	1145	0.07
39	A"	1123	1085	3.27
40	A"	1061	1025	2.67
41	A"	957	925	0.00
42	A"	850	821	0.02
43	A"	793	766	0.64
44	A"	639	617	0.06
45	A"	415	401	0.00
46	A"	355	343	0.09
47	A"	218	210	0.03
48	A"	46	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34323.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33167.2 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 B3LYP/6-311G*

A	B	C
0.15182	0.04854	0.04030

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.490	0.000
C2	-0.235	-0.228	1.200
C3	-0.235	-1.621	1.203
C4	-0.234	-2.324	0.000
C5	-0.235	-1.621	-1.203
C6	-0.235	-0.228	-1.200
C7	-0.193	2.004	0.000
C8	1.239	2.565	0.000
H9	-0.241	0.310	2.144
H10	-0.240	-2.159	2.147
H11	-0.237	-3.409	0.000
H12	-0.240	-2.159	-2.147
H13	-0.241	0.310	-2.144
H14	-0.729	2.383	-0.876
H15	-0.729	2.383	0.876
H16	1.793	2.232	0.882
H17	1.793	2.232	-0.882
H18	1.232	3.659	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		1.3990	2.4306	2.8140	2.4306	1.3990	1.5137	2.5439	2.1520	3.4100	3.8994	3.4100	2.1520	2.1440	2.1440	2.8131	2.8131	3.4912
C2	1.3990		1.3931	2.4147	2.7782	2.4006	2.5345	3.3788	1.0869	2.1502	3.3996	3.8640	3.3878	3.3729	2.6779	3.2038	3.8075	4.3250
C3	2.4306	1.3931		1.3933	2.4069	2.7782	3.8198	4.5988	2.1486	1.0858	2.1549	3.3930	3.8651	4.5395	4.0485	4.3660	4.8276	5.6112
C4	2.8140	2.4147	1.3933		1.3933	2.4147	4.3274	5.1060	3.3964	2.1531	1.0854	2.1531	3.3964	4.8134	4.8134	5.0633	5.0633	6.1599
C5	2.4306	2.7782	2.4069	1.3933		1.3931	3.8198	4.5988	3.8651	3.3930	2.1549	1.0858	2.1486	4.0485	4.5395	4.8276	4.3660	5.6112
C6	1.3990	2.4006	2.7782	2.4147	1.3931		2.5345	3.3788	3.3878	3.8640	3.3996	2.1502	1.0869	2.6779	3.3729	3.8075	3.2038	4.3250
C7	1.5137	2.5345	3.8198	4.3274	3.8198	2.5345		1.5378	2.7328	4.6838	5.4127	4.6838	2.7328	1.0951	1.0951	2.1844	2.1844	2.1844
C8	2.5439	3.3788	4.5988	5.1060	4.5988	3.3788	1.5378		3.4458	5.3958	6.1540	5.3958	3.4458	2.1617	2.1617	1.0934	1.0934	1.0939
H9	2.1520	1.0869	2.1486	3.3964	3.8651	3.3878	2.7328	3.4458		2.4692	4.2931	4.9509	4.2888	3.6958	2.4790	3.0697	4.1213	4.2408
H10	3.4100	2.1502	1.0858	2.1531	3.3930	3.8640	4.6838	5.3958	2.4692		2.4841	4.2935	4.9509	5.4781	4.7421	5.0012	5.7081	6.3740
H11	3.8994	3.3996	2.1549	1.0854	2.1549	3.3996	5.4127	6.1540	4.2931	2.4841		2.4841	4.2931	5.8788	5.8788	6.0595	6.0595	7.2194
H12	3.4100	3.8640	3.3930	2.1531	1.0858	2.1502	4.6838	5.3958	4.9509	4.2935	2.4841		2.4692	4.7421	5.4781	5.7081	5.0012	6.3740
H13	2.1520	3.3878	3.8651	3.3964	2.1486	1.0869	2.7328	3.4458	4.2888	4.9509	4.2931	2.4692		2.4790	3.6958	4.1213	3.0697	4.2408
H14	2.1440	3.3729	4.5395	4.8134	4.0485	2.6779	1.0951	2.1617	3.6958	5.4781	5.8788	4.7421	2.4790		1.7518	3.0777	2.5265	2.4984
H15	2.1440	2.6779	4.0485	4.8134	4.5395	3.3729	1.0951	2.1617	2.4790	4.7421	5.8788	5.4781	3.6958	1.7518		2.5265	3.0777	2.4984
H16	2.8131	3.2038	4.3660	5.0633	4.8276	3.8075	2.1844	1.0934	3.0697	5.0012	6.0595	5.7081	4.1213	3.0777	2.5265		1.7632	1.7690
H17	2.8131	3.8075	4.8276	5.0633	4.3660	3.2038	2.1844	1.0934	4.1213	5.7081	6.0595	5.0012	3.0697	2.5265	3.0777	1.7632		1.7690
H18	3.4912	4.3250	5.6112	6.1599	5.6112	4.3250	2.1844	1.0939	4.2408	6.3740	7.2194	6.3740	4.2408	2.4984	2.4984	1.7690	1.7690

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.041	C1	C2	H9	119.385
C1	C6	C5	121.041	C1	C6	H13	119.385
C1	C7	C8	112.951	C1	C7	H14	109.492
C1	C7	H15	109.492	C2	C1	C6	118.175
C2	C1	C7	120.903	C2	C3	C4	120.135
C2	C3	H10	119.806	C3	C2	H9	119.573
C3	C4	C5	119.474	C3	C4	H11	120.263
C4	C3	H10	120.059	C4	C5	C6	120.135
C4	C5	H12	120.059	C5	C4	H11	120.263
C5	C6	H13	119.573	C6	C1	C7	120.903
C6	C5	H12	119.806	C7	C8	H16	111.116
C7	C8	H17	111.116	C7	C8	H18	111.079
C8	C7	H14	109.226	C8	C7	H15	109.226
H14	C7	H15	106.231	H16	C8	H17	107.477
H16	C8	H18	107.947	H17	C8	H18	107.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.206
3	C	-0.191
4	C	-0.192
5	C	-0.191
6	C	-0.206
7	C	-0.476
8	C	-0.596
9	H	0.184
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.184
14	H	0.212
15	H	0.212
16	H	0.209
17	H	0.209
18	H	0.204

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

	x	y	z	Total
	0.024	0.274	0.000	0.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.290	-0.152	0.000
y	-0.152	-45.319	0.000
z	0.000	0.000	-45.225

Traceless
	x	y	z
x	-8.018	-0.152	0.000
y	-0.152	3.939	0.000
z	0.000	0.000	4.079

Polar
3z²-r²	8.159
x²-y²	-7.971
xy	-0.152
xz	0.000
yz	0.000

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

	x	y	z
x	7.471	0.761	0.000
y	0.761	16.383	0.000
z	0.000	0.000	13.416

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)