CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-310.902638
Energy at 298.15K	-310.913032
HF Energy	-310.902638
Nuclear repulsion energy	339.881131

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3084	17.40
2	A'	3174	3063	5.66
3	A'	3159	3048	10.15
4	A'	3106	2997	41.10
5	A'	3034	2928	31.70
6	A'	3030	2924	27.00
7	A'	1645	1588	4.73
8	A'	1529	1475	11.51
9	A'	1508	1455	1.57
10	A'	1486	1434	0.70
11	A'	1405	1356	1.19
12	A'	1351	1303	3.93
13	A'	1226	1183	0.48
14	A'	1204	1162	0.16
15	A'	1081	1044	6.82
16	A'	1053	1016	2.28
17	A'	1015	979	0.14
18	A'	987	952	0.21
19	A'	973	939	1.39
20	A'	922	889	1.16
21	A'	787	759	11.82
22	A'	770	743	12.59
23	A'	721	695	22.29
24	A'	565	545	4.42
25	A'	501	483	2.88
26	A'	311	300	0.23
27	A'	136	131	0.42
28	A"	3183	3071	37.12
29	A"	3160	3049	6.16
30	A"	3110	3001	30.61
31	A"	3066	2958	8.72
32	A"	1624	1567	0.75
33	A"	1495	1443	6.35
34	A"	1483	1431	6.30
35	A"	1353	1305	0.59
36	A"	1344	1297	0.12
37	A"	1271	1227	0.06
38	A"	1181	1140	0.06
39	A"	1121	1081	2.36
40	A"	1054	1018	1.71
41	A"	953	919	0.00
42	A"	867	837	0.01
43	A"	789	762	0.61
44	A"	632	610	0.03
45	A"	414	400	0.00
46	A"	353	341	0.07
47	A"	220	212	0.01
48	A"	41	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34293.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33093.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.15178	0.04866	0.04040

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.491	0.000
C2	-0.235	-0.227	1.200
C3	-0.235	-1.619	1.203
C4	-0.235	-2.321	0.000
C5	-0.235	-1.619	-1.203
C6	-0.235	-0.227	-1.200
C7	-0.193	2.002	0.000
C8	1.241	2.559	0.000
H9	-0.242	0.314	2.143
H10	-0.241	-2.156	2.146
H11	-0.238	-3.406	0.000
H12	-0.241	-2.156	-2.146
H13	-0.242	0.314	-2.143
H14	-0.727	2.383	-0.879
H15	-0.727	2.383	0.879
H16	1.792	2.220	0.883
H17	1.792	2.220	-0.883
H18	1.237	3.654	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		1.3982	2.4289	2.8118	2.4289	1.3982	1.5122	2.5401	2.1500	3.4079	3.8968	3.4079	2.1500	2.1439	2.1439	2.8058	2.8058	3.4883
C2	1.3982		1.3924	2.4136	2.7774	2.3999	2.5321	3.3738	1.0866	2.1490	3.3980	3.8627	3.3860	3.3725	2.6752	3.1937	3.7998	4.3209
C3	2.4289	1.3924		1.3929	2.4063	2.7774	3.8165	4.5921	2.1490	1.0854	2.1541	3.3923	3.8639	4.5380	4.0454	4.3538	4.8172	5.6057
C4	2.8118	2.4136	1.3929		1.3929	2.4136	4.3237	5.0986	3.3959	2.1526	1.0849	2.1526	3.3959	4.8107	4.8107	5.0510	5.0510	6.1537
C5	2.4289	2.7774	2.4063	1.3929		1.3924	3.8165	4.5921	3.8639	3.3923	2.1541	1.0854	2.1490	4.0454	4.5380	4.8172	4.3538	5.6057
C6	1.3982	2.3999	2.7774	2.4136	1.3924		2.5321	3.3738	3.3860	3.8627	3.3980	2.1490	1.0866	2.6752	3.3725	3.7998	3.1937	4.3209
C7	1.5122	2.5321	3.8165	4.3237	3.8165	2.5321		1.5388	2.7286	4.6802	5.4086	4.6802	2.7286	1.0962	1.0962	2.1839	2.1839	2.1851
C8	2.5401	3.3738	4.5921	5.0986	4.5921	3.3738	1.5388		3.4399	5.3889	6.1459	5.3889	3.4399	2.1627	2.1627	1.0947	1.0947	1.0947
H9	2.1500	1.0866	2.1490	3.3959	3.8639	3.3860	2.7286	3.4399		2.4699	4.2926	4.9493	4.2852	3.6940	2.4731	3.0591	4.1143	4.2352
H10	3.4079	2.1490	1.0854	2.1526	3.3923	3.8627	4.6802	5.3889	2.4699		2.4836	4.2926	4.9493	5.4764	4.7380	4.9885	5.6980	6.3681
H11	3.8968	3.3980	2.1541	1.0849	2.1541	3.3980	5.4086	6.1459	4.2926	2.4836		2.4836	4.2926	5.8757	5.8757	6.0463	6.0463	7.2125
H12	3.4079	3.8627	3.3923	2.1526	1.0854	2.1490	4.6802	5.3889	4.9493	4.2926	2.4836		2.4699	4.7380	5.4764	5.6980	4.9885	6.3681
H13	2.1500	3.3860	3.8639	3.3959	2.1490	1.0866	2.7286	3.4399	4.2852	4.9493	4.2926	2.4699		2.4731	3.6940	4.1143	3.0591	4.2352
H14	2.1439	3.3725	4.5380	4.8107	4.0454	2.6752	1.0962	2.1627	3.6940	5.4764	5.8757	4.7380	2.4731		1.7570	3.0784	2.5245	2.4994
H15	2.1439	2.6752	4.0454	4.8107	4.5380	3.3725	1.0962	2.1627	2.4731	4.7380	5.8757	5.4764	3.6940	1.7570		2.5245	3.0784	2.4994
H16	2.8058	3.1937	4.3538	5.0510	4.8172	3.7998	2.1839	1.0947	3.0591	4.9885	6.0463	5.6980	4.1143	3.0784	2.5245		1.7663	1.7728
H17	2.8058	3.7998	4.8172	5.0510	4.3538	3.1937	2.1839	1.0947	4.1143	5.6980	6.0463	4.9885	3.0591	2.5245	3.0784	1.7663		1.7728
H18	3.4883	4.3209	5.6057	6.1537	5.6057	4.3209	2.1851	1.0947	4.2352	6.3681	7.2125	6.3681	4.2352	2.4994	2.4994	1.7728	1.7728

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.013	C1	C2	H9	119.291
C1	C6	C5	121.013	C1	C6	H13	119.291
C1	C7	C8	112.718	C1	C7	H14	109.528
C1	C7	H15	109.528	C2	C1	C6	118.236
C2	C1	C7	120.873	C2	C3	C4	120.125
C2	C3	H10	119.792	C3	C2	H9	119.695
C3	C4	C5	119.488	C3	C4	H11	120.256
C4	C3	H10	120.083	C4	C5	C6	120.125
C4	C5	H12	120.083	C5	C4	H11	120.256
C5	C6	H13	119.695	C6	C1	C7	120.873
C6	C5	H12	119.792	C7	C8	H16	110.926
C7	C8	H17	110.926	C7	C8	H18	111.019
C8	C7	H14	109.169	C8	C7	H15	109.169
H14	C7	H15	106.539	H16	C8	H17	107.565
H16	C8	H18	108.135	H17	C8	H18	108.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)