CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.154116
Energy at 298.15K	-51.164535
Nuclear repulsion energy	174.524469

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3095	30.37
2	A'	3148	3068	17.64
3	A'	3131	3051	14.18
4	A'	3070	2992	74.01
5	A'	2992	2915	42.22
6	A'	2982	2906	54.86
7	A'	1631	1589	6.97
8	A'	1532	1493	7.88
9	A'	1519	1480	9.42
10	A'	1511	1472	4.24
11	A'	1425	1389	3.98
12	A'	1350	1315	2.54
13	A'	1225	1193	0.06
14	A'	1207	1176	0.34
15	A'	1084	1056	9.16
16	A'	1038	1011	3.69
17	A'	1016	990	0.38
18	A'	1005	979	0.00
19	A'	966	942	2.29
20	A'	946	922	2.56
21	A'	790	770	47.89
22	A'	763	744	12.10
23	A'	715	697	29.75
24	A'	564	550	7.87
25	A'	497	484	4.81
26	A'	310	302	0.30
27	A'	134	131	0.90
28	A"	3159	3078	74.66
29	A"	3133	3053	8.78
30	A"	3078	3000	55.29
31	A"	3035	2957	10.75
32	A"	1608	1567	1.03
33	A"	1514	1476	9.52
34	A"	1469	1432	6.11
35	A"	1359	1325	0.45
36	A"	1345	1310	0.18
37	A"	1272	1240	0.07
38	A"	1189	1158	0.08
39	A"	1120	1092	3.28
40	A"	1050	1023	3.57
41	A"	992	967	0.02
42	A"	882	860	0.01
43	A"	798	777	0.79
44	A"	631	615	0.09
45	A"	416	406	0.01
46	A"	347	338	0.09
47	A"	210	205	0.04
48	A"	31	31	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34181.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33310.1 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/CEP-121G

A	B	C
0.14770	0.04738	0.03932

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.500	0.000
C2	-0.240	-0.228	1.219
C3	-0.240	-1.642	1.222
C4	-0.239	-2.355	0.000
C5	-0.240	-1.642	-1.222
C6	-0.240	-0.228	-1.219
C7	-0.193	2.029	0.000
C8	1.261	2.592	0.000
H9	-0.246	0.313	2.165
H10	-0.245	-2.181	2.168
H11	-0.242	-3.443	0.000
H12	-0.245	-2.181	-2.168
H13	-0.246	0.313	-2.165
H14	-0.725	2.415	-0.882
H15	-0.725	2.415	0.882
H16	1.812	2.253	0.887
H17	1.812	2.253	-0.887
H18	1.253	3.691	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		1.4197	2.4661	2.8548	2.4661	1.4197	1.5299	2.5728	2.1727	3.4475	3.9429	3.4475	2.1727	2.1640	2.1640	2.8389	2.8389	3.5216
C2	1.4197		1.4139	2.4511	2.8205	2.4375	2.5658	3.4190	1.0897	2.1709	3.4380	3.9090	3.4263	3.4110	2.7082	3.2367	3.8471	4.3672
C3	2.4661	1.4139		1.4145	2.4436	2.8205	3.8696	4.6553	2.1705	1.0885	2.1762	3.4320	3.9102	4.5958	4.1000	4.4152	4.8814	5.6711
C4	2.8548	2.4511	1.4145		1.4145	2.4511	4.3843	5.1691	3.4355	2.1747	1.0881	2.1747	3.4355	4.8749	4.8749	5.1211	5.1211	6.2271
C5	2.4661	2.8205	2.4436	1.4145		1.4139	3.8696	4.6553	3.9102	3.4320	2.1762	1.0885	2.1705	4.1000	4.5958	4.8814	4.4152	5.6711
C6	1.4197	2.4375	2.8205	2.4511	1.4139		2.5658	3.4190	3.4263	3.9090	3.4380	2.1709	1.0897	2.7082	3.4110	3.8471	3.2367	4.3672
C7	1.5299	2.5658	3.8696	4.3843	3.8696	2.5658		1.5587	2.7629	4.7355	5.4724	4.7355	2.7629	1.0999	1.0999	2.2041	2.2041	2.2027
C8	2.5728	3.4190	4.6553	5.1691	4.6553	3.4190	1.5587		3.4854	5.4538	6.2191	5.4538	3.4854	2.1797	2.1797	1.0982	1.0982	1.0989
H9	2.1727	1.0897	2.1705	3.4355	3.9102	3.4263	2.7629	3.4854		2.4936	4.3350	4.9987	4.3292	3.7324	2.5085	3.1034	4.1605	4.2827
H10	3.4475	2.1709	1.0885	2.1747	3.4320	3.9090	4.7355	5.4538	2.4936		2.5085	4.3355	4.9987	5.5364	4.7960	5.0526	5.7636	6.4357
H11	3.9429	3.4380	2.1762	1.0881	2.1762	3.4380	5.4724	6.2191	4.3350	2.5085		2.5085	4.3350	5.9435	5.9435	6.1194	6.1194	7.2887
H12	3.4475	3.9090	3.4320	2.1747	1.0885	2.1709	4.7355	5.4538	4.9987	4.3355	2.5085		2.4936	4.7960	5.5364	5.7636	5.0526	6.4357
H13	2.1727	3.4263	3.9102	3.4355	2.1705	1.0897	2.7629	3.4854	4.3292	4.9987	4.3350	2.4936		2.5085	3.7324	4.1605	3.1034	4.2827
H14	2.1640	3.4110	4.5958	4.8749	4.1000	2.7082	1.0999	2.1797	3.7324	5.5364	5.9435	4.7960	2.5085		1.7644	3.0972	2.5423	2.5134
H15	2.1640	2.7082	4.1000	4.8749	4.5958	3.4110	1.0999	2.1797	2.5085	4.7960	5.9435	5.5364	3.7324	1.7644		2.5423	3.0972	2.5134
H16	2.8389	3.2367	4.4152	5.1211	4.8814	3.8471	2.2041	1.0982	3.1034	5.0526	6.1194	5.7636	4.1605	3.0972	2.5423		1.7738	1.7798
H17	2.8389	3.8471	4.8814	5.1211	4.4152	3.2367	2.2041	1.0982	4.1605	5.7636	6.1194	5.0526	3.1034	2.5423	3.0972	1.7738		1.7798
H18	3.5216	4.3672	5.6711	6.2271	5.6711	4.3672	2.2027	1.0989	4.2827	6.4357	7.2887	6.4357	4.2827	2.5134	2.5134	1.7798	1.7798

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.981	C1	C2	H9	119.369
C1	C6	C5	120.981	C1	C6	H13	119.369
C1	C7	C8	112.816	C1	C7	H14	109.667
C1	C7	H15	109.667	C2	C1	C6	118.283
C2	C1	C7	120.847	C2	C3	C4	120.134
C2	C3	H10	119.777	C3	C2	H9	119.649
C3	C4	C5	119.486	C3	C4	H11	120.257
C4	C3	H10	120.089	C4	C5	C6	120.134
C4	C5	H12	120.089	C5	C4	H11	120.257
C5	C6	H13	119.649	C6	C1	C7	120.847
C6	C5	H12	119.777	C7	C8	H16	110.918
C7	C8	H17	110.918	C7	C8	H18	110.763
C8	C7	H14	108.919	C8	C7	H15	108.919
H14	C7	H15	106.659	H16	C8	H17	107.720
H16	C8	H18	108.201	H17	C8	H18	108.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.410
2	C	-0.283
3	C	-0.127
4	C	-0.172
5	C	-0.127
6	C	-0.283
7	C	-0.444
8	C	-0.476
9	H	0.166
10	H	0.145
11	H	0.147
12	H	0.145
13	H	0.166
14	H	0.144
15	H	0.144
16	H	0.148
17	H	0.148
18	H	0.149

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

	x	y	z	Total
	0.067	0.376	0.000	0.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.460	-0.056	0.000
y	-0.056	-45.282	0.000
z	0.000	0.000	-45.384

Traceless
	x	y	z
x	-8.127	-0.056	0.000
y	-0.056	4.141	0.000
z	0.000	0.000	3.987

Polar
3z²-r²	7.973
x²-y²	-8.179
xy	-0.056
xz	0.000
yz	0.000

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

	x	y	z
x	7.856	0.750	0.000
y	0.750	16.848	0.000
z	0.000	0.000	13.999

<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/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)