CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-305.516271
Energy at 298.15K	-305.526341
HF Energy	-305.046482
Nuclear repulsion energy	334.499625

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3157	3.84
2	A'	3528	3136	1.11
3	A'	3512	3122	0.83
4	A'	3502	3113	0.26
5	A'	3400	3022	5.34
6	A'	3372	2997	3.17
7	A'	1755	1560	1.78
8	A'	1739	1546	0.36
9	A'	1706	1517	1.35
10	A'	1644	1461	7.96
11	A'	1616	1436	1.47
12	A'	1523	1354	17.62
13	A'	1331	1183	1.89
14	A'	1278	1136	0.02
15	A'	1206	1072	4.26
16	A'	1112	988	0.58
17	A'	1086	966	2.83
18	A'	1076	956	0.07
19	A'	1068	949	0.03
20	A'	996	885	0.35
21	A'	832	740	2.10
22	A'	809	719	6.99
23	A'	763	678	7.61
24	A'	593	527	1.60
25	A'	519	462	1.39
26	A'	327	291	0.10
27	A'	143	127	0.22
28	A"	3556	3161	2.88
29	A"	3518	3128	2.10
30	A"	3515	3125	1.52
31	A"	3504	3115	0.12
32	A"	1733	1541	1.97
33	A"	1729	1537	0.01
34	A"	1591	1415	7.72
35	A"	1465	1302	0.18
36	A"	1420	1262	0.25
37	A"	1308	1162	0.05
38	A"	1239	1101	0.06
39	A"	1179	1048	0.05
40	A"	1137	1011	0.11
41	A"	1062	944	0.00
42	A"	933	830	0.01
43	A"	869	773	1.76
44	A"	662	589	0.00
45	A"	438	389	0.00
46	A"	356	316	0.03
47	A"	217	193	0.01
48	A"	34	30	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37725.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 33534.2 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/STO-3G

A	B	C
0.14670	0.04716	0.03912

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.238	0.495	0.000
C2	-0.236	-0.231	1.222
C3	-0.236	-1.646	1.224
C4	-0.236	-2.357	0.000
C5	-0.236	-1.646	-1.224
C6	-0.236	-0.231	-1.222
C7	-0.205	2.043	0.000
C8	1.257	2.598	0.000
H9	-0.239	0.317	2.178
H10	-0.238	-2.193	2.179
H11	-0.237	-3.458	0.000
H12	-0.238	-2.193	-2.179
H13	-0.239	0.317	-2.178
H14	-0.736	2.425	-0.893
H15	-0.736	2.425	0.893
H16	1.804	2.254	0.894
H17	1.804	2.254	-0.894
H18	1.251	3.702	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		1.4215	2.4659	2.8519	2.4659	1.4215	1.5484	2.5810	2.1851	3.4603	3.9526	3.4603	2.1851	2.1838	2.1838	2.8403	2.8403	3.5362
C2	1.4215		1.4149	2.4524	2.8259	2.4444	2.5817	3.4246	1.1014	2.1830	3.4505	3.9268	3.4439	3.4318	2.7220	3.2319	3.8493	4.3788
C3	2.4659	1.4149		1.4156	2.4479	2.8259	3.8866	4.6626	2.1821	1.1009	2.1866	3.4469	3.9273	4.6153	4.1142	4.4136	4.8845	5.6842
C4	2.8519	2.4524	1.4156		1.4156	2.4524	4.4000	5.1752	3.4485	2.1854	1.1007	2.1854	3.4485	4.8900	4.8900	5.1207	5.1207	6.2388
C5	2.4659	2.8259	2.4479	1.4156		1.4149	3.8866	4.6626	3.9273	3.4469	2.1866	1.1009	2.1821	4.1142	4.6153	4.8845	4.4136	5.6842
C6	1.4215	2.4444	2.8259	2.4524	1.4149		2.5817	3.4246	3.4439	3.9268	3.4505	2.1830	1.1014	2.7220	3.4318	3.8493	3.2319	4.3788
C7	1.5484	2.5817	3.8866	4.4000	3.8866	2.5817		1.5645	2.7792	4.7637	5.5007	4.7637	2.7792	1.1068	1.1068	2.2098	2.2098	2.2076
C8	2.5810	3.4246	4.6626	5.1752	4.6626	3.4246	1.5645		3.4912	5.4718	6.2376	5.4718	3.4912	2.1908	2.1908	1.1035	1.1035	1.1039
H9	2.1851	1.1014	2.1821	3.4485	3.9273	3.4439	2.7792	3.4912		2.5097	4.3577	5.0282	4.3557	3.7579	2.5177	3.0948	4.1675	4.2925
H10	3.4603	2.1830	1.1009	2.1854	3.4469	3.9268	4.7637	5.4718	2.5097		2.5196	4.3584	5.0282	5.5688	4.8190	5.0593	5.7786	6.4590
H11	3.9526	3.4505	2.1866	1.1007	2.1866	3.4505	5.5007	6.2376	4.3577	2.5196		2.5196	4.3577	5.9706	5.9706	6.1311	6.1311	7.3129
H12	3.4603	3.9268	3.4469	2.1854	1.1009	2.1830	4.7637	5.4718	5.0282	4.3584	2.5196		2.5097	4.8190	5.5688	5.7786	5.0593	6.4590
H13	2.1851	3.4439	3.9273	3.4485	2.1821	1.1014	2.7792	3.4912	4.3557	5.0282	4.3577	2.5097		2.5177	3.7579	4.1675	3.0948	4.2925
H14	2.1838	3.4318	4.6153	4.8900	4.1142	2.7220	1.1068	2.1908	3.7579	5.5688	5.9706	4.8190	2.5177		1.7869	3.1107	2.5457	2.5252
H15	2.1838	2.7220	4.1142	4.8900	4.6153	3.4318	1.1068	2.1908	2.5177	4.8190	5.9706	5.5688	3.7579	1.7869		2.5457	3.1107	2.5252
H16	2.8403	3.2319	4.4136	5.1207	4.8845	3.8493	2.2098	1.1035	3.0948	5.0593	6.1311	5.7786	4.1675	3.1107	2.5457		1.7886	1.7898
H17	2.8403	3.8493	4.8845	5.1207	4.4136	3.2319	2.2098	1.1035	4.1675	5.7786	6.1311	5.0593	3.0948	2.5457	3.1107	1.7886		1.7898
H18	3.5362	4.3788	5.6842	6.2388	5.6842	4.3788	2.2076	1.1039	4.2925	6.4590	7.3129	6.4590	4.2925	2.5252	2.5252	1.7898	1.7898

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.774	C1	C2	H9	119.480
C1	C6	C5	120.774	C1	C6	H13	119.480
C1	C7	C8	112.018	C1	C7	H14	109.542
C1	C7	H15	109.542	C2	C1	C6	118.593
C2	C1	C7	120.693	C2	C3	C4	120.089
C2	C3	H10	119.877	C3	C2	H9	119.745
C3	C4	C5	119.680	C3	C4	H11	120.160
C4	C3	H10	120.034	C4	C5	C6	120.089
C4	C5	H12	120.034	C5	C4	H11	120.160
C5	C6	H13	119.745	C6	C1	C7	120.693
C6	C5	H12	119.877	C7	C8	H16	110.658
C7	C8	H17	110.658	C7	C8	H18	110.462
C8	C7	H14	108.993	C8	C7	H15	108.993
H14	C7	H15	107.650	H16	C8	H17	108.274
H16	C8	H18	108.354	H17	C8	H18	108.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)