CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-310.050110
Energy at 298.15K	-310.060237
HF Energy	-308.825719
Nuclear repulsion energy	340.057782

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3058	17.09
2	A'	3207	3038	3.05
3	A'	3190	3021	9.25
4	A'	3166	2999	37.90
5	A'	3082	2919	29.23
6	A'	3076	2914	27.82
7	A'	1662	1574	3.09
8	A'	1545	1464	12.26
9	A'	1537	1456	8.12
10	A'	1525	1445	1.29
11	A'	1442	1366	5.50
12	A'	1376	1303	1.43
13	A'	1247	1181	0.33
14	A'	1214	1150	0.11
15	A'	1105	1047	9.22
16	A'	1057	1001	2.78
17	A'	1016	962	0.54
18	A'	998	945	3.39
19	A'	864	818	0.04
20	A'	847	803	0.69
21	A'	787	745	0.89
22	A'	724	686	78.01
23	A'	582	551	15.40
24	A'	501	475	4.86
25	A'	442	419	1.52
26	A'	302	286	0.15
27	A'	132	125	0.99
28	A"	3216	3046	31.22
29	A"	3191	3023	8.24
30	A"	3174	3006	24.84
31	A"	3132	2966	7.81
32	A"	1640	1553	0.44
33	A"	1535	1454	12.19
34	A"	1491	1413	8.07
35	A"	1462	1385	0.66
36	A"	1361	1289	0.40
37	A"	1297	1229	0.06
38	A"	1194	1131	0.03
39	A"	1134	1074	3.06
40	A"	1071	1015	3.46
41	A"	860	815	0.02
42	A"	819	776	0.11
43	A"	798	756	0.67
44	A"	630	597	0.06
45	A"	392	371	0.00
46	A"	360	341	0.09
47	A"	227	215	0.03
48	A"	40	38	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34441.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 32619.3 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/6-311G*

A	B	C
0.14986	0.04921	0.04080

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.250	0.505	0.000
C2	-0.244	-0.213	1.204
C3	-0.244	-1.610	1.208
C4	-0.240	-2.313	0.000
C5	-0.244	-1.610	-1.208
C6	-0.244	-0.213	-1.204
C7	-0.181	2.010	0.000
C8	1.269	2.505	0.000
H9	-0.253	0.329	2.148
H10	-0.247	-2.149	2.152
H11	-0.242	-3.399	0.000
H12	-0.247	-2.149	-2.152
H13	-0.253	0.329	-2.148
H14	-0.705	2.399	-0.879
H15	-0.705	2.399	0.879
H16	1.798	2.138	0.883
H17	1.798	2.138	-0.883
H18	1.317	3.597	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		1.4019	2.4355	2.8179	2.4355	1.4019	1.5061	2.5107	2.1557	3.4165	3.9045	3.4165	2.1557	2.1373	2.1373	2.7643	2.7643	3.4661
C2	1.4019		1.3970	2.4208	2.7874	2.4084	2.5284	3.3349	1.0887	2.1554	3.4065	3.8743	3.3962	3.3728	2.6723	3.1307	3.7486	4.2895
C3	2.4355	1.3970		1.3975	2.4156	2.7874	3.8161	4.5469	2.1550	1.0870	2.1590	3.4025	3.8760	4.5432	4.0489	4.2807	4.7527	5.5682
C4	2.8179	2.4208	1.3975		1.3975	2.4208	4.3228	5.0481	3.4052	2.1580	1.0865	2.1580	3.4052	4.8159	4.8159	4.9745	4.9745	6.1114
C5	2.4355	2.7874	2.4156	1.3975		1.3970	3.8161	4.5469	3.8760	3.4025	2.1590	1.0870	2.1550	4.0489	4.5432	4.7527	4.2807	5.5682
C6	1.4019	2.4084	2.7874	2.4208	1.3970		2.5284	3.3349	3.3962	3.8743	3.4065	2.1554	1.0887	2.6723	3.3728	3.7486	3.1307	4.2895
C7	1.5061	2.5284	3.8161	4.3228	3.8161	2.5284		1.5318	2.7286	4.6825	5.4093	4.6825	2.7286	1.0952	1.0952	2.1711	2.1711	2.1825
C8	2.5107	3.3349	4.5469	5.0481	4.5469	3.3349	1.5318		3.4151	5.3460	6.0941	5.3460	3.4151	2.1632	2.1632	1.0926	1.0926	1.0934
H9	2.1557	1.0887	2.1550	3.4052	3.8760	3.3962	2.7286	3.4151		2.4777	4.3031	4.9630	4.2969	3.6956	2.4702	3.0137	4.0825	4.2141
H10	3.4165	2.1554	1.0870	2.1580	3.4025	3.8743	4.6825	5.3460	2.4777		2.4888	4.3035	4.9630	5.4846	4.7449	4.9165	5.6363	6.3315
H11	3.9045	3.4065	2.1590	1.0865	2.1590	3.4065	5.4093	6.0941	4.3031	2.4888		2.4888	4.3031	5.8832	5.8832	5.9671	5.9671	7.1678
H12	3.4165	3.8743	3.4025	2.1580	1.0870	2.1554	4.6825	5.3460	4.9630	4.3035	2.4888		2.4777	4.7449	5.4846	5.6363	4.9165	6.3315
H13	2.1557	3.3962	3.8760	3.4052	2.1550	1.0887	2.7286	3.4151	4.2969	4.9630	4.3031	2.4777		2.4702	3.6956	4.0825	3.0137	4.2141
H14	2.1373	3.3728	4.5432	4.8159	4.0489	2.6723	1.0952	2.1632	3.6956	5.4846	5.8832	4.7449	2.4702		1.7583	3.0723	2.5171	2.5091
H15	2.1373	2.6723	4.0489	4.8159	4.5432	3.3728	1.0952	2.1632	2.4702	4.7449	5.8832	5.4846	3.6956	1.7583		2.5171	3.0723	2.5091
H16	2.7643	3.1307	4.2807	4.9745	4.7527	3.7486	2.1711	1.0926	3.0137	4.9165	5.9671	5.6363	4.0825	3.0723	2.5171		1.7650	1.7716
H17	2.7643	3.7486	4.7527	4.9745	4.2807	3.1307	2.1711	1.0926	4.0825	5.6363	5.9671	4.9165	3.0137	2.5171	3.0723	1.7650		1.7716
H18	3.4661	4.2895	5.5682	6.1114	5.5682	4.2895	2.1825	1.0934	4.2141	6.3315	7.1678	6.3315	4.2141	2.5091	2.5091	1.7716	1.7716

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.948	C1	C2	H9	119.351
C1	C6	C5	120.948	C1	C6	H13	119.351
C1	C7	C8	111.473	C1	C7	H14	109.486
C1	C7	H15	109.486	C2	C1	C6	118.398
C2	C1	C7	120.751	C2	C3	C4	120.054
C2	C3	H10	119.872	C3	C2	H9	119.696
C3	C4	C5	119.594	C3	C4	H11	120.202
C4	C3	H10	120.074	C4	C5	C6	120.054
C4	C5	H12	120.074	C5	C4	H11	120.202
C5	C6	H13	119.696	C6	C1	C7	120.751
C6	C5	H12	119.872	C7	C8	H16	110.522
C7	C8	H17	110.522	C7	C8	H18	111.383
C8	C7	H14	109.748	C8	C7	H15	109.748
H14	C7	H15	106.785	H16	C8	H17	107.747
H16	C8	H18	108.274	H17	C8	H18	108.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)