CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-309.933844
Energy at 298.15K	-309.943977
HF Energy	-308.798219
Nuclear repulsion energy	340.308321

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3075	15.88
2	A'	3252	3054	2.67
3	A'	3234	3037	9.73
4	A'	3210	3015	37.88
5	A'	3115	2926	32.05
6	A'	3113	2924	29.91
7	A'	1675	1574	3.64
8	A'	1553	1458	11.22
9	A'	1544	1450	1.52
10	A'	1530	1437	1.24
11	A'	1448	1360	3.27
12	A'	1386	1302	2.12
13	A'	1254	1178	0.23
14	A'	1223	1149	0.12
15	A'	1110	1043	6.39
16	A'	1064	999	3.13
17	A'	1022	960	0.29
18	A'	1002	941	2.33
19	A'	904	849	0.08
20	A'	872	819	0.58
21	A'	790	742	0.65
22	A'	733	689	85.96
23	A'	573	538	11.94
24	A'	494	464	6.62
25	A'	429	403	0.69
26	A'	295	277	0.14
27	A'	128	120	1.03
28	A"	3261	3063	29.52
29	A"	3235	3038	8.80
30	A"	3215	3020	25.03
31	A"	3170	2977	9.14
32	A"	1653	1553	0.15
33	A"	1541	1447	9.99
34	A"	1504	1413	4.48
35	A"	1473	1384	0.58
36	A"	1374	1291	0.59
37	A"	1301	1222	0.02
38	A"	1203	1130	0.01
39	A"	1142	1072	3.26
40	A"	1075	1010	3.22
41	A"	912	856	0.00
42	A"	841	790	0.04
43	A"	803	754	0.22
44	A"	633	595	0.02
45	A"	390	366	0.00
46	A"	361	339	0.06
47	A"	224	211	0.01
48	A"	38	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34786.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 32671.9 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=FULL/6-31+G**

A	B	C
0.15032	0.04919	0.04077

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	0.504	0.000
C2	-0.246	-0.214	1.204
C3	-0.246	-1.610	1.207
C4	-0.245	-2.313	0.000
C5	-0.246	-1.610	-1.207
C6	-0.246	-0.214	-1.204
C7	-0.174	2.007	0.000
C8	1.272	2.509	0.000
H9	-0.253	0.327	2.144
H10	-0.252	-2.147	2.148
H11	-0.248	-3.395	0.000
H12	-0.252	-2.147	-2.148
H13	-0.253	0.327	-2.144
H14	-0.696	2.394	-0.877
H15	-0.696	2.394	0.877
H16	1.801	2.147	0.881
H17	1.801	2.147	-0.881
H18	1.310	3.598	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		1.4011	2.4342	2.8162	2.4342	1.4011	1.5050	2.5138	2.1512	3.4112	3.8984	3.4112	2.1512	2.1320	2.1320	2.7680	2.7680	3.4629
C2	1.4011		1.3965	2.4197	2.7863	2.4074	2.5268	3.3413	1.0844	2.1513	3.4013	3.8688	3.3909	3.3660	2.6656	3.1417	3.7563	4.2894
C3	2.4342	1.3965		1.3970	2.4148	2.7863	3.8138	4.5526	2.1512	1.0826	2.1548	3.3976	3.8707	4.5362	4.0422	4.2913	4.7611	5.5680
C4	2.8162	2.4197	1.3970		1.3970	2.4197	4.3201	5.0544	3.4003	2.1539	1.0822	2.1539	3.4003	4.8084	4.8084	4.9853	4.9853	6.1118
C5	2.4342	2.7863	2.4148	1.3970		1.3965	3.8138	4.5526	3.8707	3.3976	2.1548	1.0826	2.1512	4.0422	4.5362	4.7611	4.2913	5.5680
C6	1.4011	2.4074	2.7863	2.4197	1.3965		2.5268	3.3413	3.3909	3.8688	3.4013	2.1513	1.0844	2.6656	3.3660	3.7563	3.1417	4.2894
C7	1.5050	2.5268	3.8138	4.3201	3.8138	2.5268		1.5301	2.7251	4.6767	5.4022	4.6767	2.7251	1.0918	1.0918	2.1671	2.1671	2.1757
C8	2.5138	3.3413	4.5526	5.0544	4.5526	3.3413	1.5301		3.4179	5.3487	6.0961	5.3487	3.4179	2.1574	2.1574	1.0894	1.0894	1.0898
H9	2.1512	1.0844	2.1512	3.4003	3.8707	3.3909	2.7251	3.4179		2.4734	4.2948	4.9532	4.2879	3.6875	2.4643	3.0215	4.0842	4.2120
H10	3.4112	2.1513	1.0826	2.1539	3.3976	3.8688	4.6767	5.3487	2.4734		2.4838	4.2950	4.9532	5.4737	4.7355	4.9255	5.6414	6.3289
H11	3.8984	3.4013	2.1548	1.0822	2.1548	3.4013	5.4022	6.0961	4.2948	2.4838		2.4838	4.2948	5.8716	5.8716	5.9741	5.9741	7.1643
H12	3.4112	3.8688	3.3976	2.1539	1.0826	2.1513	4.6767	5.3487	4.9532	4.2950	2.4838		2.4734	4.7355	5.4737	5.6414	4.9255	6.3289
H13	2.1512	3.3909	3.8707	3.4003	2.1512	1.0844	2.7251	3.4179	4.2879	4.9532	4.2948	2.4734		2.4643	3.6875	4.0842	3.0215	4.2120
H14	2.1320	3.3660	4.5362	4.8084	4.0422	2.6656	1.0918	2.1574	3.6875	5.4737	5.8716	4.7355	2.4643		1.7548	3.0639	2.5094	2.4990
H15	2.1320	2.6656	4.0422	4.8084	4.5362	3.3660	1.0918	2.1574	2.4643	4.7355	5.8716	5.4737	3.6875	1.7548		2.5094	3.0639	2.4990
H16	2.7680	3.1417	4.2913	4.9853	4.7611	3.7563	2.1671	1.0894	3.0215	4.9255	5.9741	5.6414	4.0842	3.0639	2.5094		1.7612	1.7667
H17	2.7680	3.7563	4.7611	4.9853	4.2913	3.1417	2.1671	1.0894	4.0842	5.6414	5.9741	4.9255	3.0215	2.5094	3.0639	1.7612		1.7667
H18	3.4629	4.2894	5.5680	6.1118	5.5680	4.2894	2.1757	1.0898	4.2120	6.3289	7.1643	6.3289	4.2120	2.4990	2.4990	1.7667	1.7667

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.939	C1	C2	H9	119.338
C1	C6	C5	120.939	C1	C6	H13	119.338
C1	C7	C8	111.839	C1	C7	H14	109.349
C1	C7	H15	109.349	C2	C1	C6	118.427
C2	C1	C7	120.753	C2	C3	C4	120.043
C2	C3	H10	119.879	C3	C2	H9	119.722
C3	C4	C5	119.609	C3	C4	H11	120.195
C4	C3	H10	120.077	C4	C5	C6	120.043
C4	C5	H12	120.077	C5	C4	H11	120.195
C5	C6	H13	119.722	C6	C1	C7	120.753
C6	C5	H12	119.879	C7	C8	H16	110.514
C7	C8	H17	110.514	C7	C8	H18	111.177
C8	C7	H14	109.609	C8	C7	H15	109.609
H14	C7	H15	106.961	H16	C8	H17	107.866
H16	C8	H18	108.332	H17	C8	H18	108.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)