CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.994513
Energy at 298.15K	-311.004960
HF Energy	-310.994513
Nuclear repulsion energy	340.473074

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3085	14.80
2	A'	3168	3065	4.72
3	A'	3152	3050	9.69
4	A'	3088	2987	43.19
5	A'	3026	2928	33.62
6	A'	3025	2927	26.44
7	A'	1644	1590	6.85
8	A'	1532	1482	11.16
9	A'	1509	1460	3.28
10	A'	1490	1441	0.85
11	A'	1408	1362	2.20
12	A'	1352	1308	1.84
13	A'	1225	1185	0.25
14	A'	1203	1164	0.23
15	A'	1082	1047	6.57
16	A'	1053	1019	3.95
17	A'	1023	989	0.00
18	A'	1014	981	0.06
19	A'	969	938	1.46
20	A'	932	902	1.57
21	A'	787	762	11.35
22	A'	770	745	18.40
23	A'	720	697	41.78
24	A'	568	549	7.70
25	A'	501	485	5.25
26	A'	311	301	0.14
27	A'	136	131	0.75
28	A"	3176	3072	32.16
29	A"	3154	3051	5.75
30	A"	3093	2993	32.51
31	A"	3055	2956	6.68
32	A"	1623	1570	0.62
33	A"	1496	1447	8.60
34	A"	1488	1440	4.46
35	A"	1367	1323	0.33
36	A"	1340	1296	0.16
37	A"	1272	1231	0.00
38	A"	1181	1142	0.04
39	A"	1120	1084	3.28
40	A"	1056	1021	2.57
41	A"	994	962	0.00
42	A"	863	835	0.02
43	A"	791	766	0.58
44	A"	637	617	0.03
45	A"	417	403	0.00
46	A"	353	341	0.14
47	A"	215	208	0.02
48	A"	41	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34302.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33188.1 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/aug-cc-pVTZ

A	B	C
0.15257	0.04875	0.04048

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.489	0.000
C2	-0.234	-0.228	1.198
C3	-0.234	-1.618	1.201
C4	-0.233	-2.319	0.000
C5	-0.234	-1.618	-1.201
C6	-0.234	-0.228	-1.198
C7	-0.193	1.999	0.000
C8	1.236	2.561	0.000
H9	-0.241	0.309	2.139
H10	-0.239	-2.154	2.141
H11	-0.237	-3.401	0.000
H12	-0.239	-2.154	-2.141
H13	-0.241	0.309	-2.139
H14	-0.727	2.374	-0.875
H15	-0.727	2.374	0.875
H16	1.787	2.228	0.880
H17	1.787	2.228	-0.880
H18	1.225	3.652	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		1.3961	2.4254	2.8083	2.4254	1.3961	1.5109	2.5397	2.1465	3.4015	3.8900	3.4015	2.1465	2.1368	2.1368	2.8063	2.8063	3.4830
C2	1.3961		1.3907	2.4107	2.7731	2.3964	2.5291	3.3726	1.0832	2.1449	3.3922	3.8553	3.3801	3.3634	2.6677	3.1960	3.7991	4.3149
C3	2.4254	1.3907		1.3906	2.4018	2.7731	3.8119	4.5904	2.1438	1.0823	2.1496	3.3849	3.8562	4.5271	4.0360	4.3565	4.8175	5.5991
C4	2.8083	2.4107	1.3906		1.3906	2.4107	4.3189	5.0970	3.3891	2.1477	1.0817	2.1477	3.3891	4.8001	4.8001	5.0530	5.0530	6.1472
C5	2.4254	2.7731	2.4018	1.3906		1.3907	3.8119	4.5904	3.8562	3.3849	2.1496	1.0823	2.1438	4.0360	4.5271	4.8175	4.3565	5.5991
C6	1.3961	2.3964	2.7731	2.4107	1.3907		2.5291	3.3726	3.3801	3.8553	3.3922	2.1449	1.0832	2.6677	3.3634	3.7991	3.1960	4.3149
C7	1.5109	2.5291	3.8119	4.3189	3.8119	2.5291		1.5354	2.7264	4.6731	5.4006	4.6731	2.7264	1.0919	1.0919	2.1786	2.1786	2.1780
C8	2.5397	3.3726	4.5904	5.0970	4.5904	3.3726	1.5354		3.4389	5.3848	6.1416	5.3848	3.4389	2.1575	2.1575	1.0906	1.0906	1.0911
H9	2.1465	1.0832	2.1438	3.3891	3.8562	3.3801	2.7264	3.4389		2.4634	4.2829	4.9385	4.2779	3.6860	2.4692	3.0619	4.1118	4.2307
H10	3.4015	2.1449	1.0823	2.1477	3.3849	3.8553	4.6731	5.3848	2.4634		2.4779	4.2826	4.9385	5.4629	4.7271	4.9897	5.6953	6.3595
H11	3.8900	3.3922	2.1496	1.0817	2.1496	3.3922	5.4006	6.1416	4.2829	2.4779		2.4779	4.2829	5.8619	5.8619	6.0461	6.0461	7.2033
H12	3.4015	3.8553	3.3849	2.1477	1.0823	2.1449	4.6731	5.3848	4.9385	4.2826	2.4779		2.4634	4.7271	5.4629	5.6953	4.9897	6.3595
H13	2.1465	3.3801	3.8562	3.3891	2.1438	1.0832	2.7264	3.4389	4.2779	4.9385	4.2829	2.4634		2.4692	3.6860	4.1118	3.0619	4.2307
H14	2.1368	3.3634	4.5271	4.8001	4.0360	2.6677	1.0919	2.1575	3.6860	5.4629	5.8619	4.7271	2.4692		1.7508	3.0698	2.5181	2.4923
H15	2.1368	2.6677	4.0360	4.8001	4.5271	3.3634	1.0919	2.1575	2.4692	4.7271	5.8619	5.4629	3.6860	1.7508		2.5181	3.0698	2.4923
H16	2.8063	3.1960	4.3565	5.0530	4.8175	3.7991	2.1786	1.0906	3.0619	4.9897	6.0461	5.6953	4.1118	3.0698	2.5181		1.7607	1.7661
H17	2.8063	3.7991	4.8175	5.0530	4.3565	3.1960	2.1786	1.0906	4.1118	5.6953	6.0461	4.9897	3.0619	2.5181	3.0698	1.7607		1.7661
H18	3.4830	4.3149	5.5991	6.1472	5.5991	4.3149	2.1780	1.0911	4.2307	6.3595	7.2033	6.3595	4.2307	2.4923	2.4923	1.7661	1.7661

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.990	C1	C2	H9	119.405
C1	C6	C5	120.990	C1	C6	H13	119.405
C1	C7	C8	112.955	C1	C7	H14	109.304
C1	C7	H15	109.304	C2	C1	C6	118.244
C2	C1	C7	120.869	C2	C3	C4	120.166
C2	C3	H10	119.786	C3	C2	H9	119.604
C3	C4	C5	119.443	C3	C4	H11	120.278
C4	C3	H10	120.047	C4	C5	C6	120.166
C4	C5	H12	120.047	C5	C4	H11	120.278
C5	C6	H13	119.604	C6	C1	C7	120.869
C6	C5	H12	119.786	C7	C8	H16	110.985
C7	C8	H17	110.985	C7	C8	H18	110.909
C8	C7	H14	109.243	C8	C7	H15	109.243
H14	C7	H15	106.592	H16	C8	H17	107.642
H16	C8	H18	108.093	H17	C8	H18	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)