CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-309.900424
Energy at 298.15K	-309.910523
HF Energy	-308.825467
Nuclear repulsion energy	339.704275

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3066	17.34
2	A'	3204	3045	3.19
3	A'	3187	3029	9.29
4	A'	3163	3006	38.36
5	A'	3079	2926	29.43
6	A'	3073	2920	28.20
7	A'	1657	1575	3.05
8	A'	1544	1467	10.86
9	A'	1535	1458	8.69
10	A'	1524	1448	1.71
11	A'	1441	1369	5.25
12	A'	1374	1306	1.51
13	A'	1244	1182	0.31
14	A'	1212	1152	0.11
15	A'	1103	1048	9.15
16	A'	1054	1002	2.76
17	A'	1013	963	0.55
18	A'	995	945	3.24
19	A'	861	819	0.03
20	A'	844	803	0.69
21	A'	784	746	0.86
22	A'	722	686	78.12
23	A'	580	551	15.21
24	A'	499	474	5.14
25	A'	436	414	1.30
26	A'	301	286	0.15
27	A'	131	125	0.99
28	A"	3213	3054	31.69
29	A"	3188	3030	8.42
30	A"	3170	3013	25.24
31	A"	3128	2973	7.94
32	A"	1635	1554	0.44
33	A"	1534	1458	11.98
34	A"	1488	1414	8.11
35	A"	1457	1385	0.57
36	A"	1360	1292	0.41
37	A"	1296	1232	0.06
38	A"	1192	1133	0.03
39	A"	1132	1076	2.97
40	A"	1069	1016	3.42
41	A"	856	814	0.03
42	A"	817	776	0.11
43	A"	796	757	0.64
44	A"	629	597	0.06
45	A"	390	370	0.00
46	A"	359	341	0.09
47	A"	226	214	0.03
48	A"	39	37	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34380.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32671.7 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 MP2/6-311G*

A	B	C
0.14965	0.04908	0.04069

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.242	0.501	0.000
C2	-0.238	-0.217	1.207
C3	-0.238	-1.616	1.210
C4	-0.238	-2.321	0.000
C5	-0.238	-1.616	-1.210
C6	-0.238	-0.217	-1.207
C7	-0.188	2.009	0.000
C8	1.254	2.529	0.000
H9	-0.243	0.325	2.152
H10	-0.242	-2.155	2.155
H11	-0.242	-3.408	0.000
H12	-0.242	-2.155	-2.155
H13	-0.243	0.325	-2.152
H14	-0.718	2.390	-0.880
H15	-0.718	2.390	0.880
H16	1.792	2.175	0.883
H17	1.792	2.175	-0.883
H18	1.277	3.623	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		1.4044	2.4389	2.8223	2.4389	1.4044	1.5082	2.5197	2.1593	3.4206	3.9097	3.4206	2.1593	2.1375	2.1375	2.7778	2.7778	3.4714
C2	1.4044		1.3997	2.4260	2.7930	2.4140	2.5320	3.3500	1.0894	2.1579	3.4124	3.8809	3.4025	3.3735	2.6707	3.1535	3.7695	4.3005
C3	2.4389	1.3997		1.4002	2.4198	2.7930	3.8218	4.5689	2.1581	1.0880	2.1623	3.4079	3.8823	4.5442	4.0486	4.3128	4.7828	5.5864
C4	2.8223	2.4260	1.4002		1.4002	2.4260	4.3299	5.0745	3.4109	2.1615	1.0873	2.1615	3.4109	4.8167	4.8167	5.0114	5.0114	6.1339
C5	2.4389	2.7930	2.4198	1.4002		1.3997	3.8218	4.5689	3.8823	3.4079	2.1623	1.0880	2.1581	4.0486	4.5442	4.7828	4.3128	5.5864
C6	1.4044	2.4140	2.7930	2.4260	1.3997		2.5320	3.3500	3.4025	3.8809	3.4124	2.1579	1.0894	2.6707	3.3735	3.7695	3.1535	4.3005
C7	1.5082	2.5320	3.8218	4.3299	3.8218	2.5320		1.5331	2.7328	4.6886	5.4172	4.6886	2.7328	1.0957	1.0957	2.1744	2.1744	2.1799
C8	2.5197	3.3500	4.5689	5.0745	4.5689	3.3500	1.5331		3.4246	5.3688	6.1230	5.3688	3.4246	2.1638	2.1638	1.0932	1.0932	1.0939
H9	2.1593	1.0894	2.1581	3.4109	3.8823	3.4025	2.7328	3.4246		2.4802	4.3094	4.9703	4.3042	3.6991	2.4717	3.0280	4.0955	4.2207
H10	3.4206	2.1579	1.0880	2.1615	3.4079	3.8809	4.6886	5.3688	2.4802		2.4931	4.3103	4.9703	5.4861	4.7447	4.9500	5.6671	6.3511
H11	3.9097	3.4124	2.1623	1.0873	2.1623	3.4124	5.4172	6.1230	4.3094	2.4931		2.4931	4.3094	5.8843	5.8843	6.0073	6.0073	7.1934
H12	3.4206	3.8809	3.4079	2.1615	1.0880	2.1579	4.6886	5.3688	4.9703	4.3103	2.4931		2.4802	4.7447	5.4861	5.6671	4.9500	6.3511
H13	2.1593	3.4025	3.8823	3.4109	2.1581	1.0894	2.7328	3.4246	4.3042	4.9703	4.3094	2.4802		2.4717	3.6991	4.0955	3.0280	4.2207
H14	2.1375	3.3735	4.5442	4.8167	4.0486	2.6707	1.0957	2.1638	3.6991	5.4861	5.8843	4.7447	2.4717		1.7597	3.0749	2.5192	2.5047
H15	2.1375	2.6707	4.0486	4.8167	4.5442	3.3735	1.0957	2.1638	2.4717	4.7447	5.8843	5.4861	3.6991	1.7597		2.5192	3.0749	2.5047
H16	2.7778	3.1535	4.3128	5.0114	4.7828	3.7695	2.1744	1.0932	3.0280	4.9500	6.0073	5.6671	4.0955	3.0749	2.5192		1.7666	1.7726
H17	2.7778	3.7695	4.7828	5.0114	4.3128	3.1535	2.1744	1.0932	4.0955	5.6671	6.0073	4.9500	3.0280	2.5192	3.0749	1.7666		1.7726
H18	3.4714	4.3005	5.5864	6.1339	5.5864	4.3005	2.1799	1.0939	4.2207	6.3511	7.1934	6.3511	4.2207	2.5047	2.5047	1.7726	1.7726

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.862	C1	C2	H9	119.429
C1	C6	C5	120.862	C1	C6	H13	119.429
C1	C7	C8	111.886	C1	C7	H14	109.322
C1	C7	H15	109.322	C2	C1	C6	118.512
C2	C1	C7	120.716	C2	C3	C4	120.102
C2	C3	H10	119.799	C3	C2	H9	119.708
C3	C4	C5	119.560	C3	C4	H11	120.220
C4	C3	H10	120.099	C4	C5	C6	120.102
C4	C5	H12	120.099	C5	C4	H11	120.220
C5	C6	H13	119.708	C6	C1	C7	120.716
C6	C5	H12	119.799	C7	C8	H16	110.658
C7	C8	H17	110.658	C7	C8	H18	111.055
C8	C7	H14	109.674	C8	C7	H15	109.674
H14	C7	H15	106.832	H16	C8	H17	107.795
H16	C8	H18	108.282	H17	C8	H18	108.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)