CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-307.821619
Energy at 298.15K	-307.832038
HF Energy	-307.055125
Nuclear repulsion energy	337.519523

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3092	14.75
2	A'	3154	3066	4.93
3	A'	3137	3051	8.20
4	A'	3104	3018	36.73
5	A'	3037	2953	16.85
6	A'	3036	2952	26.26
7	A'	1628	1583	2.58
8	A'	1583	1539	4.02
9	A'	1566	1523	2.28
10	A'	1544	1502	11.12
11	A'	1476	1435	3.08
12	A'	1391	1352	0.83
13	A'	1245	1210	0.01
14	A'	1230	1196	0.46
15	A'	1113	1082	10.11
16	A'	1061	1032	1.68
17	A'	1029	1000	0.35
18	A'	958	932	0.43
19	A'	937	911	0.07
20	A'	888	863	0.64
21	A'	783	761	1.63
22	A'	748	728	47.63
23	A'	690	671	26.54
24	A'	572	556	6.57
25	A'	502	488	6.60
26	A'	313	304	0.21
27	A'	133	130	0.87
28	A"	3164	3076	30.27
29	A"	3138	3051	5.97
30	A"	3112	3026	26.15
31	A"	3073	2988	5.55
32	A"	1608	1563	0.84
33	A"	1580	1536	7.53
34	A"	1506	1465	8.08
35	A"	1407	1368	0.71
36	A"	1328	1291	0.13
37	A"	1264	1229	0.01
38	A"	1195	1162	0.01
39	A"	1133	1102	1.88
40	A"	1071	1041	1.95
41	A"	935	909	0.00
42	A"	845	822	0.02
43	A"	806	784	0.98
44	A"	658	639	0.04
45	A"	411	400	0.00
46	A"	363	353	0.10
47	A"	229	222	0.02
48	A"	45	44	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34452.9 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 33498.5 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 CCD/3-21G

A	B	C
0.14780	0.04834	0.04014

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

Geometric Data calculated at CCD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.249	0.500	0.000
C2	-0.245	-0.217	1.212
C3	-0.245	-1.623	1.215
C4	-0.244	-2.330	0.000
C5	-0.245	-1.623	-1.215
C6	-0.245	-0.217	-1.212
C7	-0.191	2.031	0.000
C8	1.285	2.532	0.000
H9	-0.251	0.327	2.158
H10	-0.247	-2.164	2.161
H11	-0.246	-3.419	0.000
H12	-0.247	-2.164	-2.161
H13	-0.251	0.327	-2.158
H14	-0.714	2.417	-0.888
H15	-0.714	2.417	0.888
H16	1.808	2.156	0.891
H17	1.808	2.156	-0.891
H18	1.328	3.630	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		1.4085	2.4465	2.8301	2.4465	1.4085	1.5314	2.5461	2.1645	3.4307	3.9196	3.4307	2.1645	2.1630	2.1630	2.7867	2.7867	3.5050
C2	1.4085		1.4054	2.4351	2.8046	2.4235	2.5545	3.3719	1.0916	2.1658	3.4234	3.8944	3.4132	3.4015	2.6958	3.1544	3.7771	4.3300
C3	2.4465	1.4054		1.4059	2.4305	2.8046	3.8508	4.5915	2.1660	1.0898	2.1688	3.4195	3.8961	4.5789	4.0806	4.3127	4.7883	5.6168
C4	2.8301	2.4351	1.4059		1.4059	2.4351	4.3607	5.0965	3.4228	2.1676	1.0895	2.1676	3.4228	4.8522	4.8522	5.0123	5.0123	6.1639
C5	2.4465	2.8046	2.4305	1.4059		1.4054	3.8508	4.5915	3.8961	3.4195	2.1688	1.0898	2.1660	4.0806	4.5789	4.7883	4.3127	5.6168
C6	1.4085	2.4235	2.8046	2.4351	1.4054		2.5545	3.3719	3.4132	3.8944	3.4234	2.1658	1.0916	2.6958	3.4015	3.7771	3.1544	4.3300
C7	1.5314	2.5545	3.8508	4.3607	3.8508	2.5545		1.5589	2.7496	4.7191	5.4502	4.7191	2.7496	1.1007	1.1007	2.1913	2.1913	2.2058
C8	2.5461	3.3719	4.5915	5.0965	4.5915	3.3719	1.5589		3.4459	5.3919	6.1450	5.3919	3.4459	2.1907	2.1907	1.0986	1.0986	1.0992
H9	2.1645	1.0916	2.1660	3.4228	3.8961	3.4132	2.7496	3.4459		2.4914	4.3234	4.9859	4.3152	3.7225	2.4891	3.0308	4.1075	4.2494
H10	3.4307	2.1658	1.0898	2.1676	3.4195	3.8944	4.7191	5.3919	2.4914		2.4993	4.3224	4.9859	5.5229	4.7780	4.9499	5.6744	6.3818
H11	3.9196	3.4234	2.1688	1.0895	2.1688	3.4234	5.4502	6.1450	4.3234	2.4993		2.4993	4.3234	5.9223	5.9223	6.0078	6.0078	7.2231
H12	3.4307	3.8944	3.4195	2.1676	1.0898	2.1658	4.7191	5.3919	4.9859	4.3224	2.4993		2.4914	4.7780	5.5229	5.6744	4.9499	6.3818
H13	2.1645	3.4132	3.8961	3.4228	2.1660	1.0916	2.7496	3.4459	4.3152	4.9859	4.3234	2.4914		2.4891	3.7225	4.1075	3.0308	4.2494
H14	2.1630	3.4015	4.5789	4.8522	4.0806	2.6958	1.1007	2.1907	3.7225	5.5229	5.9223	4.7780	2.4891		1.7753	3.0966	2.5352	2.5357
H15	2.1630	2.6958	4.0806	4.8522	4.5789	3.4015	1.1007	2.1907	2.4891	4.7780	5.9223	5.5229	3.7225	1.7753		2.5352	3.0966	2.5357
H16	2.7867	3.1544	4.3127	5.0123	4.7883	3.7771	2.1913	1.0986	3.0308	4.9499	6.0078	5.6744	4.1075	3.0966	2.5352		1.7810	1.7878
H17	2.7867	3.7771	4.7883	5.0123	4.3127	3.1544	2.1913	1.0986	4.1075	5.6744	6.0078	4.9499	3.0308	2.5352	3.0966	1.7810		1.7878
H18	3.5050	4.3300	5.6168	6.1639	5.6168	4.3300	2.2058	1.0992	4.2494	6.3818	7.2231	6.3818	4.2494	2.5357	2.5357	1.7878	1.7878

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.785	C1	C2	H9	119.411
C1	C6	C5	120.785	C1	C6	H13	119.411
C1	C7	C8	110.955	C1	C7	H14	109.441
C1	C7	H15	109.441	C2	C1	C6	118.712
C2	C1	C7	120.611	C2	C3	C4	120.042
C2	C3	H10	119.914	C3	C2	H9	119.801
C3	C4	C5	119.632	C3	C4	H11	120.184
C4	C3	H10	120.044	C4	C5	C6	120.042
C4	C5	H12	120.044	C5	C4	H11	120.184
C5	C6	H13	119.801	C6	C1	C7	120.611
C6	C5	H12	119.914	C7	C8	H16	109.882
C7	C8	H17	109.882	C7	C8	H18	110.982
C8	C7	H14	109.713	C8	C7	H15	109.713
H14	C7	H15	107.508	H16	C8	H17	108.304
H16	C8	H18	108.868	H17	C8	H18	108.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)