CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-50.773274
Energy at 298.15K	-50.783532
HF Energy	-49.740550
Nuclear repulsion energy	175.794799

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 MP2/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3068	21.25
2	A'	3198	3047	3.38
3	A'	3180	3030	11.52
4	A'	3157	3008	47.09
5	A'	3070	2925	34.82
6	A'	3059	2915	34.75
7	A'	1642	1565	3.75
8	A'	1542	1469	6.64
9	A'	1527	1455	6.07
10	A'	1519	1447	3.96
11	A'	1440	1372	3.69
12	A'	1371	1306	2.52
13	A'	1237	1179	0.20
14	A'	1205	1148	0.16
15	A'	1102	1050	8.11
16	A'	1045	996	2.52
17	A'	1012	964	0.02
18	A'	983	936	1.98
19	A'	977	931	4.63
20	A'	883	842	2.78
21	A'	777	741	0.71
22	A'	750	715	56.16
23	A'	686	654	38.41
24	A'	553	527	8.23
25	A'	487	464	6.31
26	A'	301	287	0.20
27	A'	132	126	0.95
28	A"	3207	3055	38.39
29	A"	3181	3031	12.14
30	A"	3165	3015	30.77
31	A"	3125	2977	9.17
32	A"	1621	1544	0.36
33	A"	1530	1458	9.92
34	A"	1476	1406	6.58
35	A"	1439	1371	0.47
36	A"	1353	1289	0.62
37	A"	1289	1228	0.00
38	A"	1181	1126	0.02
39	A"	1126	1073	2.77
40	A"	1060	1010	3.45
41	A"	904	861	4.51
42	A"	841	801	0.02
43	A"	790	752	0.30
44	A"	623	593	0.07
45	A"	390	371	0.08
46	A"	353	337	0.11
47	A"	221	211	0.04
48	A"	33	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34479.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 32852.5 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 MP2/CEP-121G*

A	B	C
0.14802	0.04864	0.04031

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.266	0.504	0.000
C2	-0.229	-0.217	1.212
C3	-0.229	-1.624	1.216
C4	-0.184	-2.332	0.000
C5	-0.229	-1.624	-1.216
C6	-0.229	-0.217	-1.212
C7	-0.223	2.018	0.000
C8	1.230	2.542	0.000
H9	-0.265	0.324	2.158
H10	-0.202	-2.163	2.163
H11	-0.188	-3.420	0.000
H12	-0.202	-2.163	-2.163
H13	-0.265	0.324	-2.158
H14	-0.751	2.400	-0.884
H15	-0.751	2.400	0.884
H16	1.763	2.181	0.886
H17	1.763	2.181	-0.886
H18	1.256	3.638	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		1.4109	2.4518	2.8370	2.4518	1.4109	1.5149	2.5279	2.1656	3.4341	3.9251	3.4341	2.1656	2.1469	2.1469	2.7780	2.7780	3.4838
C2	1.4109		1.4073	2.4378	2.8068	2.4242	2.5429	3.3481	1.0906	2.1657	3.4251	3.8955	3.4136	3.3929	2.6885	3.1352	3.7583	4.3052
C3	2.4518	1.4073		1.4078	2.4328	2.8068	3.8405	4.5789	2.1647	1.0890	2.1695	3.4217	3.8970	4.5690	4.0714	4.3085	4.7826	5.6014
C4	2.8370	2.4378	1.4078		1.4078	2.4378	4.3503	5.0746	3.4234	2.1692	1.0886	2.1692	3.4234	4.8466	4.8466	4.9945	4.9945	6.1408
C5	2.4518	2.8068	2.4328	1.4078		1.4073	3.8405	4.5789	3.8970	3.4217	2.1695	1.0890	2.1647	4.0714	4.5690	4.7826	4.3085	5.6014
C6	1.4109	2.4242	2.8068	2.4378	1.4073		2.5429	3.3481	3.4136	3.8955	3.4251	2.1657	1.0906	2.6885	3.3929	3.7583	3.1352	4.3052
C7	1.5149	2.5429	3.8405	4.3503	3.8405	2.5429		1.5441	2.7438	4.7074	5.4388	4.7074	2.7438	1.0976	1.0976	2.1812	2.1812	2.1931
C8	2.5279	3.3481	4.5789	5.0746	4.5789	3.3481	1.5441		3.4364	5.3724	6.1285	5.3724	3.4364	2.1731	2.1731	1.0954	1.0954	1.0962
H9	2.1656	1.0906	2.1647	3.4234	3.8970	3.4136	2.7438	3.4364		2.4881	4.3228	4.9858	4.3162	3.7141	2.4834	3.0300	4.1023	4.2366
H10	3.4341	2.1657	1.0890	2.1692	3.4217	3.8955	4.7074	5.3724	2.4881		2.5016	4.3251	4.9858	5.5133	4.7701	4.9363	5.6595	6.3602
H11	3.9251	3.4251	2.1695	1.0886	2.1695	3.4251	5.4388	6.1285	4.3228	2.5016		2.5016	4.3228	5.9136	5.9136	5.9977	5.9977	7.2044
H12	3.4341	3.8955	3.4217	2.1692	1.0890	2.1657	4.7074	5.3724	4.9858	4.3251	2.5016		2.4881	4.7701	5.5133	5.6595	4.9363	6.3602
H13	2.1656	3.4136	3.8970	3.4234	2.1647	1.0906	2.7438	3.4364	4.3162	4.9858	4.3228	2.4881		2.4834	3.7141	4.1023	3.0300	4.2366
H14	2.1469	3.3929	4.5690	4.8466	4.0714	2.6885	1.0976	2.1731	3.7141	5.5133	5.9136	4.7701	2.4834		1.7672	3.0822	2.5237	2.5178
H15	2.1469	2.6885	4.0714	4.8466	4.5690	3.3929	1.0976	2.1731	2.4834	4.7701	5.9136	5.5133	3.7141	1.7672		2.5237	3.0822	2.5178
H16	2.7780	3.1352	4.3085	4.9945	4.7826	3.7583	2.1812	1.0954	3.0300	4.9363	5.9977	5.6595	4.1023	3.0822	2.5237		1.7718	1.7788
H17	2.7780	3.7583	4.7826	4.9945	4.3085	3.1352	2.1812	1.0954	4.1023	5.6595	5.9977	4.9363	3.0300	2.5237	3.0822	1.7718		1.7788
H18	3.4838	4.3052	5.6014	6.1408	5.6014	4.3052	2.1931	1.0962	4.2366	6.3602	7.2044	6.3602	4.2366	2.5178	2.5178	1.7788	1.7788

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.915	C1	C2	H9	119.375
C1	C6	C5	120.915	C1	C6	H13	119.375
C1	C7	C8	111.452	C1	C7	H14	109.494
C1	C7	H15	109.494	C2	C1	C6	118.432
C2	C1	C7	120.676	C2	C3	C4	119.987
C2	C3	H10	119.812	C3	C2	H9	119.596
C3	C4	C5	119.540	C3	C4	H11	120.154
C4	C3	H10	120.095	C4	C5	C6	119.987
C4	C5	H12	120.095	C5	C4	H11	120.154
C5	C6	H13	119.596	C6	C1	C7	120.676
C6	C5	H12	119.812	C7	C8	H16	110.295
C7	C8	H17	110.295	C7	C8	H18	111.190
C8	C7	H14	109.539	C8	C7	H15	109.539
H14	C7	H15	107.227	H16	C8	H17	107.946
H16	C8	H18	108.513	H17	C8	H18	108.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/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: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)