CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.200580
Energy at 298.15K	-310.210997
HF Energy	-308.878286
Nuclear repulsion energy	340.980234

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3074	11.37
2	A'	3203	3052	1.78
3	A'	3183	3033	7.68
4	A'	3154	3006	32.57
5	A'	3070	2926	25.57
6	A'	3063	2918	24.02
7	A'	1643	1566	4.16
8	A'	1524	1453	9.13
9	A'	1516	1445	2.98
10	A'	1500	1429	1.45
11	A'	1410	1343	2.96
12	A'	1353	1289	1.44
13	A'	1238	1179	0.23
14	A'	1194	1138	0.07
15	A'	1094	1042	6.82
16	A'	1048	999	3.13
17	A'	1018	970	0.16
18	A'	991	944	0.36
19	A'	987	941	2.39
20	A'	920	877	1.36
21	A'	784	747	3.05
22	A'	763	727	32.91
23	A'	707	674	35.69
24	A'	558	532	7.52
25	A'	496	473	5.40
26	A'	307	293	0.14
27	A'	133	126	0.81
28	A"	3212	3061	20.46
29	A"	3184	3034	5.88
30	A"	3156	3008	21.41
31	A"	3119	2973	5.36
32	A"	1624	1547	0.11
33	A"	1513	1442	9.37
34	A"	1476	1407	3.63
35	A"	1465	1396	1.39
36	A"	1349	1285	0.44
37	A"	1278	1218	0.00
38	A"	1171	1116	0.00
39	A"	1119	1066	2.88
40	A"	1057	1007	3.26
41	A"	976	930	0.01
42	A"	856	816	0.01
43	A"	793	756	0.40
44	A"	621	592	0.02
45	A"	407	388	0.00
46	A"	355	338	0.09
47	A"	227	217	0.01
48	A"	42	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34541.8 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 32914.8 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/aug-cc-pVTZ

A	B	C
0.15068	0.04948	0.04102

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.500	0.000
C2	-0.238	-0.215	1.202
C3	-0.238	-1.609	1.205
C4	-0.238	-2.311	0.000
C5	-0.238	-1.609	-1.205
C6	-0.238	-0.215	-1.202
C7	-0.188	2.001	0.000
C8	1.251	2.514	0.000
H9	-0.241	0.326	2.142
H10	-0.242	-2.145	2.146
H11	-0.242	-3.393	0.000
H12	-0.242	-2.145	-2.146
H13	-0.241	0.326	-2.142
H14	-0.713	2.382	-0.878
H15	-0.713	2.382	0.878
H16	1.785	2.157	0.881
H17	1.785	2.157	-0.881
H18	1.276	3.604	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		1.3982	2.4289	2.8106	2.4289	1.3982	1.5022	2.5066	2.1489	3.4062	3.8928	3.4062	2.1489	2.1300	2.1300	2.7618	2.7618	3.4551
C2	1.3982		1.3943	2.4163	2.7818	2.4039	2.5212	3.3330	1.0845	2.1492	3.3981	3.8648	3.3873	3.3607	2.6593	3.1342	3.7495	4.2803
C3	2.4289	1.3943		1.3947	2.4105	2.7818	3.8062	4.5465	2.1501	1.0829	2.1530	3.3939	3.8664	4.5269	4.0322	4.2877	4.7573	5.5607
C4	2.8106	2.4163	1.3947		1.3947	2.4163	4.3122	5.0496	3.3974	2.1524	1.0822	2.1524	3.3974	4.7977	4.7977	4.9835	4.9835	6.1057
C5	2.4289	2.7818	2.4105	1.3947		1.3943	3.8062	4.5465	3.8664	3.3939	2.1530	1.0829	2.1501	4.0322	4.5269	4.7573	4.2877	5.5607
C6	1.3982	2.4039	2.7818	2.4163	1.3943		2.5212	3.3330	3.3873	3.8648	3.3981	2.1492	1.0845	2.6593	3.3607	3.7495	3.1342	4.2803
C7	1.5022	2.5212	3.8062	4.3122	3.8062	2.5212		1.5282	2.7194	4.6691	5.3943	4.6691	2.7194	1.0919	1.0919	2.1667	2.1667	2.1713
C8	2.5066	3.3330	4.5465	5.0496	4.5465	3.3330	1.5282		3.4061	5.3428	6.0929	5.3428	3.4061	2.1561	2.1561	1.0901	1.0901	1.0902
H9	2.1489	1.0845	2.1501	3.3974	3.8664	3.3873	2.7194	3.4061		2.4717	4.2920	4.9493	4.2837	3.6836	2.4585	3.0081	4.0739	4.1992
H10	3.4062	2.1492	1.0829	2.1524	3.3939	3.8648	4.6691	5.3428	2.4717		2.4824	4.2920	4.9493	5.4648	4.7249	4.9216	5.6378	6.3218
H11	3.8928	3.3981	2.1530	1.0822	2.1530	3.3981	5.3943	6.0929	4.2920	2.4824		2.4824	4.2920	5.8602	5.8602	5.9743	5.9743	7.1598
H12	3.4062	3.8648	3.3939	2.1524	1.0829	2.1492	4.6691	5.3428	4.9493	4.2920	2.4824		2.4717	4.7249	5.4648	5.6378	4.9216	6.3218
H13	2.1489	3.3873	3.8664	3.3974	2.1501	1.0845	2.7194	3.4061	4.2837	4.9493	4.2920	2.4717		2.4585	3.6836	4.0739	3.0081	4.1992
H14	2.1300	3.3607	4.5269	4.7977	4.0322	2.6593	1.0919	2.1561	3.6836	5.4648	5.8602	4.7249	2.4585		1.7566	3.0640	2.5086	2.4949
H15	2.1300	2.6593	4.0322	4.7977	4.5269	3.3607	1.0919	2.1561	2.4585	4.7249	5.8602	5.4648	3.6836	1.7566		2.5086	3.0640	2.4949
H16	2.7618	3.1342	4.2877	4.9835	4.7573	3.7495	2.1667	1.0901	3.0081	4.9216	5.9743	5.6378	4.0739	3.0640	2.5086		1.7620	1.7685
H17	2.7618	3.7495	4.7573	4.9835	4.2877	3.1342	2.1667	1.0901	4.0739	5.6378	5.9743	4.9216	3.0081	2.5086	3.0640	1.7620		1.7685
H18	3.4551	4.2803	5.5607	6.1057	5.5607	4.2803	2.1713	1.0902	4.1992	6.3218	7.1598	6.3218	4.1992	2.4949	2.4949	1.7685	1.7685

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.863	C1	C2	H9	119.350
C1	C6	C5	120.863	C1	C6	H13	119.350
C1	C7	C8	111.614	C1	C7	H14	109.373
C1	C7	H15	109.373	C2	C1	C6	118.547
C2	C1	C7	120.702	C2	C3	C4	120.078
C2	C3	H10	119.826	C3	C2	H9	119.786
C3	C4	C5	119.571	C3	C4	H11	120.214
C4	C3	H10	120.095	C4	C5	C6	120.078
C4	C5	H12	120.095	C5	C4	H11	120.214
C5	C6	H13	119.786	C6	C1	C7	120.702
C6	C5	H12	119.826	C7	C8	H16	110.575
C7	C8	H17	110.575	C7	C8	H18	110.939
C8	C7	H14	109.634	C8	C7	H15	109.634
H14	C7	H15	107.104	H16	C8	H17	107.834
H16	C8	H18	108.410	H17	C8	H18	108.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)