CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-307.777954
Energy at 298.15K	-307.788377
HF Energy	-307.055691
Nuclear repulsion energy	337.887760

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3049	13.91
2	A'	3190	3024	2.92
3	A'	3171	3006	7.93
4	A'	3157	2993	34.38
5	A'	3082	2922	21.83
6	A'	3079	2919	21.14
7	A'	1609	1525	3.70
8	A'	1602	1519	2.33
9	A'	1580	1498	2.46
10	A'	1539	1459	12.03
11	A'	1488	1411	2.84
12	A'	1397	1325	1.04
13	A'	1251	1186	0.01
14	A'	1233	1169	0.54
15	A'	1121	1063	12.53
16	A'	1059	1004	1.61
17	A'	1025	972	0.45
18	A'	966	916	0.52
19	A'	925	877	0.09
20	A'	878	833	0.41
21	A'	783	742	1.27
22	A'	744	705	57.84
23	A'	685	649	20.00
24	A'	572	542	7.03
25	A'	504	478	6.86
26	A'	314	298	0.25
27	A'	133	126	0.89
28	A"	3201	3034	25.97
29	A"	3171	3006	11.51
30	A"	3166	3001	17.23
31	A"	3123	2960	5.94
32	A"	1600	1517	8.27
33	A"	1591	1508	0.83
34	A"	1503	1425	8.49
35	A"	1411	1338	0.92
36	A"	1351	1280	0.08
37	A"	1308	1240	0.19
38	A"	1240	1175	0.11
39	A"	1155	1095	1.02
40	A"	1074	1018	2.83
41	A"	920	873	0.00
42	A"	842	798	0.05
43	A"	813	770	0.88
44	A"	658	624	0.05
45	A"	413	392	0.00
46	A"	366	347	0.11
47	A"	235	223	0.02
48	A"	48	46	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34745.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 32939.1 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 MP2=FULL/3-21G*

A	B	C
0.14766	0.04854	0.04028

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	0.505	0.000
C2	-0.247	-0.214	1.212
C3	-0.247	-1.620	1.216
C4	-0.245	-2.327	0.000
C5	-0.247	-1.620	-1.216
C6	-0.247	-0.214	-1.212
C7	-0.186	2.030	0.000
C8	1.290	2.518	0.000
H9	-0.254	0.330	2.156
H10	-0.250	-2.160	2.159
H11	-0.248	-3.413	0.000
H12	-0.250	-2.160	-2.159
H13	-0.254	0.330	-2.156
H14	-0.704	2.418	-0.886
H15	-0.704	2.418	0.886
H16	1.806	2.138	0.888
H17	1.806	2.138	-0.888
H18	1.343	3.612	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		1.4095	2.4478	2.8316	2.4478	1.4095	1.5261	2.5359	2.1631	3.4297	3.9184	3.4297	2.1631	2.1561	2.1561	2.7733	2.7733	3.4927
C2	1.4095		1.4057	2.4358	2.8057	2.4247	2.5510	3.3609	1.0892	2.1639	3.4215	3.8928	3.4120	3.3968	2.6914	3.1389	3.7626	4.3171
C3	2.4478	1.4057		1.4064	2.4316	2.8057	3.8470	4.5781	2.1644	1.0871	2.1670	3.4180	3.8948	4.5747	4.0769	4.2943	4.7705	5.6016
C4	2.8316	2.4358	1.4064		1.4064	2.4358	4.3567	5.0819	3.4214	2.1657	1.0868	2.1657	3.4214	4.8485	4.8485	4.9927	4.9927	6.1475
C5	2.4478	2.8057	2.4316	1.4064		1.4057	3.8470	4.5781	3.8948	3.4180	2.1670	1.0871	2.1644	4.0769	4.5747	4.7705	4.2943	5.6016
C6	1.4095	2.4247	2.8057	2.4358	1.4057		2.5510	3.3609	3.4120	3.8928	3.4215	2.1639	1.0892	2.6914	3.3968	3.7626	3.1389	4.3171
C7	1.5261	2.5510	3.8470	4.3567	3.8470	2.5510		1.5550	2.7463	4.7135	5.4435	4.7135	2.7463	1.0973	1.0973	2.1838	2.1838	2.2005
C8	2.5359	3.3609	4.5781	5.0819	4.5781	3.3609	1.5550		3.4379	5.3771	6.1272	5.3771	3.4379	2.1849	2.1849	1.0948	1.0948	1.0957
H9	2.1631	1.0892	2.1644	3.4214	3.8948	3.4120	2.7463	3.4379		2.4896	4.3199	4.9819	4.3120	3.7169	2.4854	3.0200	4.0958	4.2392
H10	3.4297	2.1639	1.0871	2.1657	3.4180	3.8928	4.7135	5.3771	2.4896		2.4969	4.3186	4.9819	5.5167	4.7733	4.9307	5.6550	6.3650
H11	3.9184	3.4215	2.1670	1.0868	2.1670	3.4215	5.4435	6.1272	4.3199	2.4969		2.4969	4.3199	5.9161	5.9161	5.9850	5.9850	7.2033
H12	3.4297	3.8928	3.4180	2.1657	1.0871	2.1639	4.7135	5.3771	4.9819	4.3186	2.4969		2.4896	4.7733	5.5167	5.6550	4.9307	6.3650
H13	2.1631	3.4120	3.8948	3.4214	2.1644	1.0892	2.7463	3.4379	4.3120	4.9819	4.3199	2.4896		2.4854	3.7169	4.0958	3.0200	4.2392
H14	2.1561	3.3968	4.5747	4.8485	4.0769	2.6914	1.0973	2.1849	3.7169	5.5167	5.9161	4.7733	2.4854		1.7714	3.0867	2.5265	2.5304
H15	2.1561	2.6914	4.0769	4.8485	4.5747	3.3968	1.0973	2.1849	2.4854	4.7733	5.9161	5.5167	3.7169	1.7714		2.5265	3.0867	2.5304
H16	2.7733	3.1389	4.2943	4.9927	4.7705	3.7626	2.1838	1.0948	3.0200	4.9307	5.9850	5.6550	4.0958	3.0867	2.5265		1.7753	1.7823
H17	2.7733	3.7626	4.7705	4.9927	4.2943	3.1389	2.1838	1.0948	4.0958	5.6550	5.9850	4.9307	3.0200	2.5265	3.0867	1.7753		1.7823
H18	3.4927	4.3171	5.6016	6.1475	5.6016	4.3171	2.2005	1.0957	4.2392	6.3650	7.2033	6.3650	4.2392	2.5304	2.5304	1.7823	1.7823

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.807	C1	C2	H9	119.373
C1	C6	C5	120.807	C1	C6	H13	119.373
C1	C7	C8	110.777	C1	C7	H14	109.458
C1	C7	H15	109.458	C2	C1	C6	118.664
C2	C1	C7	120.625	C2	C3	C4	120.040
C2	C3	H10	119.926	C3	C2	H9	119.816
C3	C4	C5	119.639	C3	C4	H11	120.180
C4	C3	H10	120.034	C4	C5	C6	120.040
C4	C5	H12	120.034	C5	C4	H11	120.180
C5	C6	H13	119.816	C6	C1	C7	120.625
C6	C5	H12	119.926	C7	C8	H16	109.787
C7	C8	H17	109.787	C7	C8	H18	111.048
C8	C7	H14	109.728	C8	C7	H15	109.728
H14	C7	H15	107.632	H16	C8	H17	108.346
H16	C8	H18	108.910	H17	C8	H18	108.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)