CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-309.795193
Energy at 298.15K	-309.805410
HF Energy	-308.773091
Nuclear repulsion energy	340.030185

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3060	16.16
2	A'	3224	3040	2.36
3	A'	3206	3023	8.84
4	A'	3192	3011	34.02
5	A'	3102	2926	25.50
6	A'	3098	2922	24.82
7	A'	1682	1586	2.55
8	A'	1569	1479	6.37
9	A'	1557	1469	7.83
10	A'	1549	1461	2.11
11	A'	1463	1380	2.31
12	A'	1395	1316	2.98
13	A'	1258	1186	0.16
14	A'	1233	1163	0.07
15	A'	1118	1055	8.94
16	A'	1071	1010	1.97
17	A'	1024	966	0.49
18	A'	1008	950	2.64
19	A'	890	840	0.08
20	A'	863	814	0.36
21	A'	792	747	0.84
22	A'	735	693	61.61
23	A'	595	561	9.42
24	A'	516	487	0.74
25	A'	478	451	3.83
26	A'	307	290	0.27
27	A'	134	127	0.64
28	A"	3232	3048	28.31
29	A"	3207	3024	9.52
30	A"	3199	3017	19.60
31	A"	3148	2968	9.72
32	A"	1660	1566	0.39
33	A"	1559	1470	8.40
34	A"	1511	1425	7.66
35	A"	1471	1387	0.42
36	A"	1377	1298	0.47
37	A"	1313	1238	0.04
38	A"	1215	1145	0.03
39	A"	1150	1085	2.50
40	A"	1083	1022	2.32
41	A"	884	833	0.01
42	A"	836	788	0.06
43	A"	808	762	0.67
44	A"	635	599	0.03
45	A"	398	375	0.00
46	A"	365	344	0.07
47	A"	231	218	0.01
48	A"	40	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34813.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 32828.8 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 MP2/6-31G*

A	B	C
0.15025	0.04913	0.04072

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.499	0.000
C2	-0.237	-0.217	1.205
C3	-0.237	-1.615	1.208
C4	-0.237	-2.318	0.000
C5	-0.237	-1.615	-1.208
C6	-0.237	-0.217	-1.205
C7	-0.189	2.005	0.000
C8	1.250	2.530	0.000
H9	-0.241	0.325	2.151
H10	-0.241	-2.154	2.154
H11	-0.241	-3.406	0.000
H12	-0.241	-2.154	-2.154
H13	-0.241	0.325	-2.151
H14	-0.719	2.387	-0.880
H15	-0.719	2.387	0.880
H16	1.788	2.177	0.885
H17	1.788	2.177	-0.885
H18	1.268	3.625	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		1.4020	2.4343	2.8168	2.4343	1.4020	1.5074	2.5196	2.1576	3.4166	3.9047	3.4166	2.1576	2.1379	2.1379	2.7776	2.7776	3.4710
C2	1.4020		1.3972	2.4218	2.7886	2.4105	2.5290	3.3485	1.0899	2.1559	3.4086	3.8770	3.3994	3.3716	2.6689	3.1522	3.7684	4.2988
C3	2.4343	1.3972		1.3979	2.4161	2.7886	3.8165	4.5661	2.1565	1.0884	2.1606	3.4047	3.8785	4.5398	4.0442	4.3105	4.7806	5.5835
C4	2.8168	2.4218	1.3979		1.3979	2.4218	4.3236	5.0710	3.4074	2.1600	1.0878	2.1600	3.4074	4.8113	4.8113	5.0086	5.0086	6.1303
C5	2.4343	2.7886	2.4161	1.3979		1.3972	3.8165	4.5661	3.8785	3.4047	2.1606	1.0884	2.1565	4.0442	4.5398	4.7806	4.3105	5.5835
C6	1.4020	2.4105	2.7886	2.4218	1.3972		2.5290	3.3485	3.3994	3.8770	3.4086	2.1559	1.0899	2.6689	3.3716	3.7684	3.1522	4.2988
C7	1.5074	2.5290	3.8165	4.3236	3.8165	2.5290		1.5312	2.7297	4.6837	5.4114	4.6837	2.7297	1.0965	1.0965	2.1725	2.1725	2.1781
C8	2.5196	3.3485	4.5661	5.0710	4.5661	3.3485	1.5312		3.4220	5.3663	6.1202	5.3663	3.4220	2.1615	2.1615	1.0941	1.0941	1.0948
H9	2.1576	1.0899	2.1565	3.4074	3.8785	3.3994	2.7297	3.4220		2.4785	4.3063	4.9669	4.3012	3.6972	2.4690	3.0247	4.0937	4.2178
H10	3.4166	2.1559	1.0884	2.1600	3.4047	3.8770	4.6837	5.3663	2.4785		2.4913	4.3074	4.9669	5.4822	4.7403	4.9476	5.6655	6.3485
H11	3.9047	3.4086	2.1606	1.0878	2.1606	3.4086	5.4114	6.1202	4.3063	2.4913		2.4913	4.3063	5.8793	5.8793	6.0052	6.0052	7.1906
H12	3.4166	3.8770	3.4047	2.1600	1.0884	2.1559	4.6837	5.3663	4.9669	4.3074	2.4913		2.4785	4.7403	5.4822	5.6655	4.9476	6.3485
H13	2.1576	3.3994	3.8785	3.4074	2.1565	1.0899	2.7297	3.4220	4.3012	4.9669	4.3063	2.4785		2.4690	3.6972	4.0937	3.0247	4.2178
H14	2.1379	3.3716	4.5398	4.8113	4.0442	2.6689	1.0965	2.1615	3.6972	5.4822	5.8793	4.7403	2.4690		1.7608	3.0734	2.5161	2.5008
H15	2.1379	2.6689	4.0442	4.8113	4.5398	3.3716	1.0965	2.1615	2.4690	4.7403	5.8793	5.4822	3.6972	1.7608		2.5161	3.0734	2.5008
H16	2.7776	3.1522	4.3105	5.0086	4.7806	3.7684	2.1725	1.0941	3.0247	4.9476	6.0052	5.6655	4.0937	3.0734	2.5161		1.7691	1.7749
H17	2.7776	3.7684	4.7806	5.0086	4.3105	3.1522	2.1725	1.0941	4.0937	5.6655	6.0052	4.9476	3.0247	2.5161	3.0734	1.7691		1.7749
H18	3.4710	4.2988	5.5835	6.1303	5.5835	4.2988	2.1781	1.0948	4.2178	6.3485	7.1906	6.3485	4.2178	2.5008	2.5008	1.7749	1.7749

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.835	C1	C2	H9	119.433
C1	C6	C5	120.835	C1	C6	H13	119.433
C1	C7	C8	112.029	C1	C7	H14	109.359
C1	C7	H15	109.359	C2	C1	C6	118.557
C2	C1	C7	120.694	C2	C3	C4	120.097
C2	C3	H10	119.795	C3	C2	H9	119.731
C3	C4	C5	119.577	C3	C4	H11	120.211
C4	C3	H10	120.107	C4	C5	C6	120.097
C4	C5	H12	120.107	C5	C4	H11	120.211
C5	C6	H13	119.731	C6	C1	C7	120.694
C6	C5	H12	119.795	C7	C8	H16	110.580
C7	C8	H17	110.580	C7	C8	H18	110.986
C8	C7	H14	109.571	C8	C7	H15	109.571
H14	C7	H15	106.810	H16	C8	H17	107.885
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: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)