CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-309.916536
Energy at 298.15K	-309.926827
HF Energy	-308.790637
Nuclear repulsion energy	340.779852

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3066	16.48
2	A'	3259	3045	2.79
3	A'	3241	3029	9.10
4	A'	3225	3013	35.52
5	A'	3127	2922	28.71
6	A'	3126	2921	24.90
7	A'	1688	1577	2.42
8	A'	1568	1465	6.40
9	A'	1559	1457	5.18
10	A'	1544	1443	1.03
11	A'	1460	1364	1.36
12	A'	1396	1304	3.44
13	A'	1260	1177	0.25
14	A'	1229	1148	0.07
15	A'	1119	1046	7.56
16	A'	1071	1000	1.65
17	A'	1025	957	0.45
18	A'	1008	942	2.26
19	A'	918	858	0.04
20	A'	884	826	0.37
21	A'	793	741	0.78
22	A'	744	695	54.32
23	A'	599	560	8.36
24	A'	521	487	0.38
25	A'	483	451	3.75
26	A'	307	287	0.25
27	A'	135	126	0.55
28	A"	3268	3054	29.66
29	A"	3242	3030	8.80
30	A"	3231	3019	22.12
31	A"	3181	2973	10.02
32	A"	1665	1556	0.29
33	A"	1558	1456	7.07
34	A"	1515	1416	6.32
35	A"	1475	1378	0.44
36	A"	1380	1290	0.57
37	A"	1313	1227	0.02
38	A"	1209	1130	0.02
39	A"	1148	1073	2.25
40	A"	1083	1012	2.09
41	A"	914	854	0.00
42	A"	850	794	0.02
43	A"	806	753	0.40
44	A"	635	594	0.02
45	A"	398	372	0.00
46	A"	365	341	0.05
47	A"	234	218	0.01
48	A"	40	38	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35039.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 32741.0 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/6-31G**

A	B	C
0.15081	0.04933	0.04089

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	0.501	0.000
C2	-0.241	-0.215	1.202
C3	-0.241	-1.609	1.206
C4	-0.239	-2.310	0.000
C5	-0.241	-1.609	-1.206
C6	-0.241	-0.215	-1.202
C7	-0.183	2.004	0.000
C8	1.259	2.510	0.000
H9	-0.248	0.326	2.141
H10	-0.245	-2.146	2.145
H11	-0.241	-3.391	0.000
H12	-0.245	-2.146	-2.145
H13	-0.248	0.326	-2.141
H14	-0.706	2.391	-0.876
H15	-0.706	2.391	0.876
H16	1.789	2.148	0.880
H17	1.789	2.148	-0.880
H18	1.298	3.598	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		1.3990	2.4294	2.8102	2.4294	1.3990	1.5047	2.5105	2.1484	3.4063	3.8918	3.4063	2.1484	2.1336	2.1336	2.7619	2.7619	3.4608
C2	1.3990		1.3938	2.4153	2.7821	2.4044	2.5242	3.3347	1.0837	2.1486	3.3963	3.8640	3.3870	3.3651	2.6670	3.1318	3.7467	4.2838
C3	2.4294	1.3938		1.3945	2.4111	2.7821	3.8089	4.5460	2.1491	1.0820	2.1520	3.3931	3.8658	4.5326	4.0401	4.2826	4.7520	5.5616
C4	2.8102	2.4153	1.3945		1.3945	2.4153	4.3140	5.0470	3.3959	2.1511	1.0816	2.1511	3.3959	4.8043	4.8043	4.9757	4.9757	6.1043
C5	2.4294	2.7821	2.4111	1.3945		1.3938	3.8089	4.5460	3.8658	3.3931	2.1520	1.0820	2.1491	4.0401	4.5326	4.7520	4.2826	5.5616
C6	1.3990	2.4044	2.7821	2.4153	1.3938		2.5242	3.3347	3.3870	3.8640	3.3963	2.1486	1.0837	2.6670	3.3651	3.7467	3.1318	4.2838
C7	1.5047	2.5242	3.8089	4.3140	3.8089	2.5242		1.5283	2.7211	4.6715	5.3955	4.6715	2.7211	1.0911	1.0911	2.1637	2.1637	2.1756
C8	2.5105	3.3347	4.5460	5.0470	4.5460	3.3347	1.5283		3.4095	5.3419	6.0889	5.3419	3.4095	2.1551	2.1551	1.0884	1.0884	1.0889
H9	2.1484	1.0837	2.1491	3.3959	3.8658	3.3870	2.7211	3.4095		2.4717	4.2899	4.9477	4.2825	3.6845	2.4650	3.0098	4.0733	4.2046
H10	3.4063	2.1486	1.0820	2.1511	3.3931	3.8640	4.6715	5.3419	2.4717		2.4803	4.2897	4.9477	5.4696	4.7333	4.9166	5.6319	6.3221
H11	3.8918	3.3963	2.1520	1.0816	2.1520	3.3963	5.3955	6.0889	4.2899	2.4803		2.4803	4.2899	5.8666	5.8666	5.9649	5.9649	7.1568
H12	3.4063	3.8640	3.3931	2.1511	1.0820	2.1486	4.6715	5.3419	4.9477	4.2897	2.4803		2.4717	4.7333	5.4696	5.6319	4.9166	6.3221
H13	2.1484	3.3870	3.8658	3.3959	2.1491	1.0837	2.7211	3.4095	4.2825	4.9477	4.2899	2.4717		2.4650	3.6845	4.0733	3.0098	4.2046
H14	2.1336	3.3651	4.5326	4.8043	4.0401	2.6670	1.0911	2.1551	3.6845	5.4696	5.8666	4.7333	2.4650		1.7513	3.0601	2.5068	2.4980
H15	2.1336	2.6670	4.0401	4.8043	4.5326	3.3651	1.0911	2.1551	2.4650	4.7333	5.8666	5.4696	3.6845	1.7513		2.5068	3.0601	2.4980
H16	2.7619	3.1318	4.2826	4.9757	4.7520	3.7467	2.1637	1.0884	3.0098	4.9166	5.9649	5.6319	4.0733	3.0601	2.5068		1.7590	1.7654
H17	2.7619	3.7467	4.7520	4.9757	4.2826	3.1318	2.1637	1.0884	4.0733	5.6319	5.9649	4.9166	3.0098	2.5068	3.0601	1.7590		1.7654
H18	3.4608	4.2838	5.5616	6.1043	5.5616	4.2838	2.1756	1.0889	4.2046	6.3221	7.1568	6.3221	4.2046	2.4980	2.4980	1.7654	1.7654

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.890	C1	C2	H9	119.302
C1	C6	C5	120.890	C1	C6	H13	119.302
C1	C7	C8	111.730	C1	C7	H14	109.530
C1	C7	H15	109.530	C2	C1	C6	118.490
C2	C1	C7	120.715	C2	C3	C4	120.041
C2	C3	H10	119.892	C3	C2	H9	119.805
C3	C4	C5	119.645	C3	C4	H11	120.177
C4	C3	H10	120.067	C4	C5	C6	120.041
C4	C5	H12	120.067	C5	C4	H11	120.177
C5	C6	H13	119.805	C6	C1	C7	120.715
C6	C5	H12	119.892	C7	C8	H16	110.428
C7	C8	H17	110.428	C7	C8	H18	111.355
C8	C7	H14	109.589	C8	C7	H15	109.589
H14	C7	H15	106.744	H16	C8	H17	107.818
H16	C8	H18	108.352	H17	C8	H18	108.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/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=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)