CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.216826
Energy at 298.15K	-50.226995
HF Energy	-49.585512
Nuclear repulsion energy	172.091473

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3083	30.45
2	A'	3158	3051	26.59
3	A'	3132	3027	4.55
4	A'	3127	3022	81.79
5	A'	3041	2939	49.00
6	A'	3023	2921	51.96
7	A'	1615	1561	4.26
8	A'	1525	1474	6.85
9	A'	1512	1461	2.54
10	A'	1498	1448	8.98
11	A'	1447	1398	3.33
12	A'	1382	1335	2.11
13	A'	1235	1194	0.51
14	A'	1206	1166	0.14
15	A'	1097	1060	8.95
16	A'	1030	995	4.45
17	A'	1000	967	0.06
18	A'	972	939	2.53
19	A'	876	846	0.04
20	A'	872	842	1.94
21	A'	763	737	5.20
22	A'	736	711	106.32
23	A'	645	623	16.46
24	A'	546	528	7.22
25	A'	484	468	7.14
26	A'	302	292	0.24
27	A'	135	131	1.29
28	A"	3170	3063	79.52
29	A"	3139	3033	6.57
30	A"	3132	3026	63.46
31	A"	3101	2996	7.30
32	A"	1594	1541	0.24
33	A"	1523	1472	9.30
34	A"	1457	1408	6.99
35	A"	1395	1348	0.29
36	A"	1357	1311	0.25
37	A"	1292	1249	0.07
38	A"	1186	1146	0.04
39	A"	1128	1090	2.07
40	A"	1055	1019	6.14
41	A"	900	869	0.00
42	A"	834	806	0.05
43	A"	802	775	0.93
44	A"	617	596	0.08
45	A"	399	386	0.00
46	A"	348	336	0.05
47	A"	219	212	0.02
48	A"	32	31	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34113.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32963.5 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-31G

A	B	C
0.14189	0.04643	0.03842

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	0.516	0.000
C2	-0.247	-0.219	1.245
C3	-0.247	-1.660	1.247
C4	-0.247	-2.385	0.000
C5	-0.247	-1.660	-1.247
C6	-0.247	-0.219	-1.245
C7	-0.193	2.060	0.000
C8	1.291	2.596	0.000
H9	-0.252	0.331	2.199
H10	-0.253	-2.208	2.202
H11	-0.249	-3.486	0.000
H12	-0.253	-2.208	-2.202
H13	-0.252	0.331	-2.199
H14	-0.724	2.447	-0.897
H15	-0.724	2.447	0.897
H16	1.832	2.229	0.899
H17	1.832	2.229	-0.899
H18	1.316	3.709	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		1.4456	2.5076	2.9003	2.5076	1.4456	1.5448	2.5852	2.2070	3.5024	4.0014	3.5024	2.2070	2.1833	2.1833	2.8374	2.8374	3.5530
C2	1.4456		1.4408	2.4978	2.8783	2.4897	2.5972	3.4409	1.1016	2.2070	3.4957	3.9796	3.4878	3.4533	2.7311	3.2300	3.8613	4.4063
C3	2.5076	1.4408		1.4421	2.4936	2.8783	3.9234	4.6940	2.2070	1.1014	2.2108	3.4923	3.9798	4.6576	4.1497	4.4233	4.9040	5.7284
C4	2.9003	2.4978	1.4421		1.4421	2.4978	4.4446	5.2129	3.4945	2.2094	1.1010	2.2094	3.4945	4.9376	4.9376	5.1396	5.1396	6.2902
C5	2.5076	2.8783	2.4936	1.4421		1.4408	3.9234	4.6940	3.9798	3.4923	2.2108	1.1014	2.2070	4.1497	4.6576	4.9040	4.4233	5.7284
C6	1.4456	2.4897	2.8783	2.4978	1.4408		2.5972	3.4409	3.4878	3.9796	3.4957	2.2070	1.1016	2.7311	3.4533	3.8613	3.2300	4.4063
C7	1.5448	2.5972	3.9234	4.4446	3.9234	2.5972		1.5775	2.7980	4.8025	5.5456	4.8025	2.7980	1.1124	1.1124	2.2216	2.2216	2.2344
C8	2.5852	3.4409	4.6940	5.2129	4.6940	3.4409	1.5775		3.5141	5.5055	6.2739	5.5055	3.5141	2.2108	2.2108	1.1117	1.1117	1.1125
H9	2.2070	1.1016	2.2070	3.4945	3.9798	3.4878	2.7980	3.5141		2.5386	4.4049	5.0812	4.3986	3.7800	2.5294	3.1041	4.1886	4.3245
H10	3.5024	2.2070	1.1014	2.2094	3.4923	3.9796	4.8025	5.5055	2.5386		2.5463	4.4046	5.0812	5.6121	4.8574	5.0723	5.8007	6.5046
H11	4.0014	3.4957	2.2108	1.1010	2.2108	3.4957	5.5456	6.2739	4.4049	2.5463		2.5463	4.4049	6.0191	6.0191	6.1480	6.1480	7.3623
H12	3.5024	3.9796	3.4923	2.2094	1.1014	2.2070	4.8025	5.5055	5.0812	4.4046	2.5463		2.5386	4.8574	5.6121	5.8007	5.0723	6.5046
H13	2.2070	3.4878	3.9798	3.4945	2.2070	1.1016	2.7980	3.5141	4.3986	5.0812	4.4049	2.5386		2.5294	3.7800	4.1886	3.1041	4.3245
H14	2.1833	3.4533	4.6576	4.9376	4.1497	2.7311	1.1124	2.2108	3.7800	5.6121	6.0191	4.8574	2.5294		1.7939	3.1317	2.5655	2.5604
H15	2.1833	2.7311	4.1497	4.9376	4.6576	3.4533	1.1124	2.2108	2.5294	4.8574	6.0191	5.6121	3.7800	1.7939		2.5655	3.1317	2.5604
H16	2.8374	3.2300	4.4233	5.1396	4.9040	3.8613	2.2216	1.1117	3.1041	5.0723	6.1480	5.8007	4.1886	3.1317	2.5655		1.7981	1.8066
H17	2.8374	3.8613	4.9040	5.1396	4.4233	3.2300	2.2216	1.1117	4.1886	5.8007	6.1480	5.0723	3.1041	2.5655	3.1317	1.7981		1.8066
H18	3.5530	4.4063	5.7284	6.2902	5.7284	4.4063	2.2344	1.1125	4.3245	6.5046	7.3623	6.5046	4.3245	2.5604	2.5604	1.8066	1.8066

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.629	C1	C2	H9	119.492
C1	C6	C5	120.629	C1	C6	H13	119.492
C1	C7	C8	111.776	C1	C7	H14	109.419
C1	C7	H15	109.419	C2	C1	C6	118.895
C2	C1	C7	120.539	C2	C3	C4	120.090
C2	C3	H10	119.897	C3	C2	H9	119.879
C3	C4	C5	119.667	C3	C4	H11	120.167
C4	C3	H10	120.012	C4	C5	C6	120.090
C4	C5	H12	120.012	C5	C4	H11	120.167
C5	C6	H13	119.879	C6	C1	C7	120.539
C6	C5	H12	119.897	C7	C8	H16	110.198
C7	C8	H17	110.198	C7	C8	H18	111.155
C8	C7	H14	109.329	C8	C7	H15	109.329
H14	C7	H15	107.470	H16	C8	H17	107.945
H16	C8	H18	108.632	H17	C8	H18	108.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/CEP-31G

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-31G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)