CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-310.305628
Energy at 298.15K	-310.316166
HF Energy	-308.877006
Nuclear repulsion energy	342.541686

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3085	10.30
2	A'	3221	3058	4.25
3	A'	3197	3035	6.36
4	A'	3164	3004	32.94
5	A'	3090	2934	27.70
6	A'	3087	2931	20.52
7	A'	1666	1582	3.68
8	A'	1539	1462	12.35
9	A'	1527	1450	1.58
10	A'	1507	1431	1.56
11	A'	1417	1345	3.15
12	A'	1360	1291	1.41
13	A'	1249	1186	0.14
14	A'	1213	1152	0.08
15	A'	1104	1048	6.78
16	A'	1060	1006	2.82
17	A'	1029	977	0.29
18	A'	998	947	2.60
19	A'	991	941	0.17
20	A'	942	894	1.90
21	A'	796	756	12.93
22	A'	781	742	23.92
23	A'	722	686	32.70
24	A'	568	539	7.32
25	A'	504	479	4.64
26	A'	313	297	0.14
27	A'	137	130	0.75
28	A"	3232	3069	22.64
29	A"	3202	3040	4.02
30	A"	3166	3005	21.26
31	A"	3126	2968	5.98
32	A"	1641	1558	0.24
33	A"	1523	1446	9.58
34	A"	1492	1417	4.24
35	A"	1480	1405	2.37
36	A"	1358	1289	0.46
37	A"	1287	1222	0.01
38	A"	1196	1135	0.02
39	A"	1131	1074	3.17
40	A"	1064	1010	2.73
41	A"	986	936	0.00
42	A"	875	831	0.02
43	A"	798	758	0.44
44	A"	629	597	0.03
45	A"	417	396	0.00
46	A"	364	345	0.07
47	A"	236	224	0.01
48	A"	48	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34840.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33077.6 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/cc-pVTZ

A	B	C
0.15234	0.04989	0.04135

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.238	0.497	0.000
C2	-0.235	-0.214	1.195
C3	-0.235	-1.601	1.199
C4	-0.235	-2.300	0.000
C5	-0.235	-1.601	-1.199
C6	-0.235	-0.214	-1.195
C7	-0.191	1.990	0.000
C8	1.241	2.504	0.000
H9	-0.238	0.325	2.130
H10	-0.239	-2.134	2.135
H11	-0.239	-3.376	0.000
H12	-0.239	-2.134	-2.135
H13	-0.238	0.325	-2.130
H14	-0.714	2.369	-0.875
H15	-0.714	2.369	0.875
H16	1.773	2.149	0.878
H17	1.773	2.149	-0.878
H18	1.263	3.590	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		1.3905	2.4164	2.7964	2.4164	1.3905	1.4940	2.4931	2.1368	3.3883	3.8726	3.3883	2.1368	2.1204	2.1204	2.7465	2.7465	3.4378
C2	1.3905		1.3872	2.4041	2.7675	2.3905	2.5074	3.3156	1.0785	2.1380	3.3805	3.8445	3.3684	3.3442	2.6456	3.1171	3.7299	4.2590
C3	2.4164	1.3872		1.3881	2.3989	2.7675	3.7863	4.5241	2.1385	1.0771	2.1422	3.3771	3.8460	4.5044	4.0114	4.2660	4.7338	5.5340
C4	2.7964	2.4041	1.3881		1.3881	2.4041	4.2899	5.0252	3.3797	2.1418	1.0763	2.1418	3.3797	4.7735	4.7735	4.9592	4.9592	6.0768
C5	2.4164	2.7675	2.3989	1.3881		1.3872	3.7863	4.5241	3.8460	3.3771	2.1422	1.0771	2.1385	4.0114	4.5044	4.7338	4.2660	5.5340
C6	1.3905	2.3905	2.7675	2.4041	1.3872		2.5074	3.3156	3.3684	3.8445	3.3805	2.1380	1.0785	2.6456	3.3442	3.7299	3.1171	4.2590
C7	1.4940	2.5074	3.7863	4.2899	3.7863	2.5074		1.5210	2.7041	4.6443	5.3661	4.6443	2.7041	1.0876	1.0876	2.1565	2.1565	2.1615
C8	2.4931	3.3156	4.5241	5.0252	4.5241	3.3156	1.5210		3.3873	5.3159	6.0631	5.3159	3.3873	2.1458	2.1458	1.0858	1.0858	1.0859
H9	2.1368	1.0785	2.1385	3.3797	3.8460	3.3684	2.7041	3.3873		2.4585	4.2696	4.9231	4.2597	3.6653	2.4450	2.9903	4.0519	4.1774
H10	3.3883	2.1380	1.0771	2.1418	3.3771	3.8445	4.6443	5.3159	2.4585		2.4702	4.2707	4.9231	5.4371	4.6996	4.8962	5.6097	6.2908
H11	3.8726	3.3805	2.1422	1.0763	2.1422	3.3805	5.3661	6.0631	4.2696	2.4702		2.4702	4.2696	5.8301	5.8301	5.9448	5.9448	7.1255
H12	3.3883	3.8445	3.3771	2.1418	1.0771	2.1380	4.6443	5.3159	4.9231	4.2707	2.4702		2.4585	4.6996	5.4371	5.6097	4.8962	6.2908
H13	2.1368	3.3684	3.8460	3.3797	2.1385	1.0785	2.7041	3.3873	4.2597	4.9231	4.2696	2.4585		2.4450	3.6653	4.0519	2.9903	4.1774
H14	2.1204	3.3442	4.5044	4.7735	4.0114	2.6456	1.0876	2.1458	3.6653	5.4371	5.8301	4.6996	2.4450		1.7505	3.0500	2.4960	2.4828
H15	2.1204	2.6456	4.0114	4.7735	4.5044	3.3442	1.0876	2.1458	2.4450	4.6996	5.8301	5.4371	3.6653	1.7505		2.4960	3.0500	2.4828
H16	2.7465	3.1171	4.2660	4.9592	4.7338	3.7299	2.1565	1.0858	2.9903	4.8962	5.9448	5.6097	4.0519	3.0500	2.4960		1.7552	1.7621
H17	2.7465	3.7299	4.7338	4.9592	4.2660	3.1171	2.1565	1.0858	4.0519	5.6097	5.9448	4.8962	2.9903	2.4960	3.0500	1.7552		1.7621
H18	3.4378	4.2590	5.5340	6.0768	5.5340	4.2590	2.1615	1.0859	4.1774	6.2908	7.1255	6.2908	4.1774	2.4828	2.4828	1.7621	1.7621

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.900	C1	C2	H9	119.332
C1	C6	C5	120.900	C1	C6	H13	119.332
C1	C7	C8	111.560	C1	C7	H14	109.431
C1	C7	H15	109.431	C2	C1	C6	118.544
C2	C1	C7	120.707	C2	C3	C4	120.048
C2	C3	H10	119.834	C3	C2	H9	119.767
C3	C4	C5	119.559	C3	C4	H11	120.220
C4	C3	H10	120.117	C4	C5	C6	120.048
C4	C5	H12	120.117	C5	C4	H11	120.220
C5	C6	H13	119.767	C6	C1	C7	120.707
C6	C5	H12	119.834	C7	C8	H16	110.528
C7	C8	H17	110.528	C7	C8	H18	110.919
C8	C7	H14	109.571	C8	C7	H15	109.571
H14	C7	H15	107.174	H16	C8	H17	107.849
H16	C8	H18	108.462	H17	C8	H18	108.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)