CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-309.611478
Energy at 298.15K	-309.622132
HF Energy	-308.774632
Nuclear repulsion energy	341.741351

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3085	17.99
2	A'	3317	3064	6.35
3	A'	3301	3049	9.63
4	A'	3251	3003	44.90
5	A'	3178	2936	26.38
6	A'	3174	2931	32.76
7	A'	1779	1644	4.76
8	A'	1634	1509	14.67
9	A'	1613	1490	2.96
10	A'	1596	1474	0.42
11	A'	1518	1402	1.94
12	A'	1457	1345	4.17
13	A'	1302	1203	0.15
14	A'	1277	1180	0.18
15	A'	1158	1069	7.33
16	A'	1116	1031	2.16
17	A'	1066	985	0.22
18	A'	1037	958	1.71
19	A'	1008	931	0.05
20	A'	959	885	1.20
21	A'	824	761	4.37
22	A'	798	738	53.88
23	A'	708	654	12.72
24	A'	587	542	5.14
25	A'	523	483	4.60
26	A'	327	302	0.27
27	A'	144	133	0.67
28	A"	3326	3072	38.26
29	A"	3303	3051	5.82
30	A"	3258	3009	33.31
31	A"	3217	2972	9.16
32	A"	1754	1620	1.13
33	A"	1600	1478	7.64
34	A"	1582	1462	8.70
35	A"	1440	1330	0.35
36	A"	1381	1275	0.07
37	A"	1338	1236	0.06
38	A"	1240	1145	0.03
39	A"	1184	1094	3.13
40	A"	1122	1036	1.47
41	A"	1011	933	0.00
42	A"	909	840	0.01
43	A"	833	770	0.60
44	A"	665	614	0.03
45	A"	433	400	0.00
46	A"	376	347	0.09
47	A"	234	217	0.02
48	A"	40	37	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36115.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 33359.6 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 CID/6-31G*

A	B	C
0.15312	0.04926	0.04089

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.489	0.000
C2	-0.236	-0.223	1.194
C3	-0.236	-1.609	1.197
C4	-0.235	-2.307	0.000
C5	-0.236	-1.609	-1.197
C6	-0.236	-0.223	-1.194
C7	-0.190	1.996	0.000
C8	1.240	2.536	0.000
H9	-0.240	0.312	2.133
H10	-0.240	-2.144	2.135
H11	-0.238	-3.387	0.000
H12	-0.240	-2.144	-2.135
H13	-0.240	0.312	-2.133
H14	-0.720	2.375	-0.873
H15	-0.720	2.375	0.873
H16	1.782	2.193	0.878
H17	1.782	2.193	-0.878
H18	1.247	3.624	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		1.3906	2.4158	2.7967	2.4158	1.3906	1.5074	2.5229	2.1400	3.3898	3.8759	3.3898	2.1400	2.1334	2.1334	2.7829	2.7829	3.4677
C2	1.3906		1.3857	2.4019	2.7636	2.3881	2.5206	3.3490	1.0808	2.1385	3.3811	3.8432	3.3697	3.3550	2.6623	3.1637	3.7689	4.2927
C3	2.4158	1.3857		1.3858	2.3941	2.7636	3.7988	4.5595	2.1373	1.0796	2.1430	3.3746	3.8444	4.5154	4.0262	4.3159	4.7784	5.5693
C4	2.7967	2.4019	1.3858		1.3858	2.4019	4.3036	5.0627	3.3782	2.1413	1.0792	2.1413	3.3782	4.7874	4.7874	5.0092	5.0092	6.1138
C5	2.4158	2.7636	2.3941	1.3858		1.3857	3.7988	4.5595	3.8444	3.3746	2.1430	1.0796	2.1373	4.0262	4.5154	4.7784	4.3159	5.5693
C6	1.3906	2.3881	2.7636	2.4019	1.3857		2.5206	3.3490	3.3697	3.8432	3.3811	2.1385	1.0808	2.6623	3.3550	3.7689	3.1637	4.2927
C7	1.5074	2.5206	3.7988	4.3036	3.7988	2.5206		1.5282	2.7175	4.6580	5.3828	4.6580	2.7175	1.0891	1.0891	2.1677	2.1677	2.1714
C8	2.5229	3.3490	4.5595	5.0627	4.5595	3.3490	1.5282		3.4180	5.3520	6.1039	5.3520	3.4180	2.1516	2.1516	1.0878	1.0878	1.0884
H9	2.1400	1.0808	2.1373	3.3782	3.8444	3.3697	2.7175	3.4180		2.4562	4.2699	4.9240	4.2654	3.6762	2.4638	3.0331	4.0858	4.2104
H10	3.3898	2.1385	1.0796	2.1413	3.3746	3.8432	4.6580	5.3520	2.4562		2.4704	4.2700	4.9240	5.4491	4.7160	4.9469	5.6545	6.3273
H11	3.8759	3.3811	2.1430	1.0792	2.1430	3.3811	5.3828	6.1039	4.2699	2.4704		2.4704	4.2699	5.8470	5.8470	5.9985	5.9985	7.1662
H12	3.3898	3.8432	3.3746	2.1413	1.0796	2.1385	4.6580	5.3520	4.9240	4.2700	2.4704		2.4562	4.7160	5.4491	5.6545	4.9469	6.3273
H13	2.1400	3.3697	3.8444	3.3782	2.1373	1.0808	2.7175	3.4180	4.2654	4.9240	4.2699	2.4562		2.4638	3.6762	4.0858	3.0331	4.2104
H14	2.1334	3.3550	4.5154	4.7874	4.0262	2.6623	1.0891	2.1516	3.6762	5.4491	5.8470	4.7160	2.4638		1.7453	3.0595	2.5089	2.4884
H15	2.1334	2.6623	4.0262	4.7874	4.5154	3.3550	1.0891	2.1516	2.4638	4.7160	5.8470	5.4491	3.6762	1.7453		2.5089	3.0595	2.4884
H16	2.7829	3.1637	4.3159	5.0092	4.7784	3.7689	2.1677	1.0878	3.0331	4.9469	5.9985	5.6545	4.0858	3.0595	2.5089		1.7570	1.7625
H17	2.7829	3.7689	4.7784	5.0092	4.3159	3.1637	2.1677	1.0878	4.0858	5.6545	5.9985	4.9469	3.0331	2.5089	3.0595	1.7570		1.7625
H18	3.4677	4.2927	5.5693	6.1138	5.5693	4.2927	2.1714	1.0884	4.2104	6.3273	7.1662	6.3273	4.2104	2.4884	2.4884	1.7625	1.7625

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.952	C1	C2	H9	119.447
C1	C6	C5	120.952	C1	C6	H13	119.447
C1	C7	C8	112.423	C1	C7	H14	109.440
C1	C7	H15	109.440	C2	C1	C6	118.341
C2	C1	C7	120.814	C2	C3	C4	120.137
C2	C3	H10	119.805	C3	C2	H9	119.601
C3	C4	C5	119.482	C3	C4	H11	120.259
C4	C3	H10	120.058	C4	C5	C6	120.137
C4	C5	H12	120.058	C5	C4	H11	120.259
C5	C6	H13	119.601	C6	C1	C7	120.814
C6	C5	H12	119.805	C7	C8	H16	110.792
C7	C8	H17	110.792	C7	C8	H18	111.056
C8	C7	H14	109.435	C8	C7	H15	109.435
H14	C7	H15	106.492	H16	C8	H17	107.723
H16	C8	H18	108.178	H17	C8	H18	108.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)