CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-309.973988
Energy at 298.15K	-309.984126
HF Energy	-308.841751
Nuclear repulsion energy	339.742803

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3068	15.02
2	A'	3207	3047	3.12
3	A'	3190	3031	8.45
4	A'	3161	3003	38.11
5	A'	3076	2923	29.24
6	A'	3069	2916	27.46
7	A'	1652	1569	2.86
8	A'	1528	1452	11.92
9	A'	1519	1443	2.03
10	A'	1503	1428	1.05
11	A'	1422	1351	2.74
12	A'	1366	1298	2.13
13	A'	1241	1179	0.15
14	A'	1200	1140	0.10
15	A'	1099	1044	6.73
16	A'	1050	998	2.13
17	A'	1010	960	0.46
18	A'	992	943	2.55
19	A'	893	848	0.02
20	A'	867	824	0.67
21	A'	783	744	0.76
22	A'	726	690	66.75
23	A'	577	549	12.80
24	A'	497	473	4.49
25	A'	429	408	0.98
26	A'	299	284	0.13
27	A'	131	124	0.85
28	A"	3216	3056	28.17
29	A"	3191	3032	6.74
30	A"	3166	3009	26.19
31	A"	3127	2971	7.24
32	A"	1631	1550	0.25
33	A"	1516	1441	9.30
34	A"	1480	1407	6.63
35	A"	1454	1382	0.58
36	A"	1349	1282	0.54
37	A"	1286	1222	0.02
38	A"	1179	1120	0.01
39	A"	1124	1068	2.69
40	A"	1062	1009	2.91
41	A"	897	853	0.00
42	A"	830	789	0.03
43	A"	796	756	0.31
44	A"	625	594	0.04
45	A"	387	367	0.00
46	A"	359	341	0.04
47	A"	229	217	0.03
48	A"	40	38	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34328.7 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 32619.1 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 MP2/6-311G**

A	B	C
0.14953	0.04913	0.04072

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	0.505	0.000
C2	-0.245	-0.213	1.206
C3	-0.245	-1.611	1.209
C4	-0.242	-2.314	0.000
C5	-0.245	-1.611	-1.209
C6	-0.245	-0.213	-1.206
C7	-0.181	2.012	0.000
C8	1.272	2.507	0.000
H9	-0.251	0.332	2.148
H10	-0.249	-2.150	2.153
H11	-0.245	-3.401	0.000
H12	-0.249	-2.150	-2.153
H13	-0.251	0.332	-2.148
H14	-0.702	2.401	-0.882
H15	-0.702	2.401	0.882
H16	1.800	2.136	0.884
H17	1.800	2.136	-0.884
H18	1.320	3.600	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		1.4032	2.4370	2.8191	2.4370	1.4032	1.5084	2.5140	2.1554	3.4182	3.9054	3.4182	2.1554	2.1400	2.1400	2.7637	2.7637	3.4702
C2	1.4032		1.3985	2.4232	2.7910	2.4119	2.5310	3.3391	1.0884	2.1567	3.4085	3.8776	3.3983	3.3763	2.6732	3.1304	3.7502	4.2942
C3	2.4370	1.3985		1.3990	2.4187	2.7910	3.8198	4.5518	2.1578	1.0867	2.1599	3.4051	3.8793	4.5474	4.0514	4.2810	4.7543	5.5739
C4	2.8191	2.4232	1.3990		1.3990	2.4232	4.3264	5.0533	3.4084	2.1591	1.0863	2.1591	3.4084	4.8191	4.8191	4.9758	4.9758	6.1174
C5	2.4370	2.7910	2.4187	1.3990		1.3985	3.8198	4.5518	3.8793	3.4051	2.1599	1.0867	2.1578	4.0514	4.5474	4.7543	4.2810	5.5739
C6	1.4032	2.4119	2.7910	2.4232	1.3985		2.5310	3.3391	3.3983	3.8776	3.4085	2.1567	1.0884	2.6732	3.3763	3.7502	3.1304	4.2942
C7	1.5084	2.5310	3.8198	4.3264	3.8198	2.5310		1.5348	2.7282	4.6863	5.4127	4.6863	2.7282	1.0960	1.0960	2.1722	2.1722	2.1853
C8	2.5140	3.3391	4.5518	5.0533	4.5518	3.3391	1.5348		3.4157	5.3513	6.0989	5.3513	3.4157	2.1650	2.1650	1.0941	1.0941	1.0946
H9	2.1554	1.0884	2.1578	3.4084	3.8793	3.3983	2.7282	3.4157		2.4820	4.3065	4.9660	4.2969	3.6970	2.4679	3.0101	4.0815	4.2152
H10	3.4182	2.1567	1.0867	2.1591	3.4051	3.8776	4.6863	5.3513	2.4820		2.4895	4.3056	4.9660	5.4890	4.7473	4.9174	5.6386	6.3376
H11	3.9054	3.4085	2.1599	1.0863	2.1599	3.4085	5.4127	6.0989	4.3065	2.4895		2.4895	4.3065	5.8861	5.8861	5.9680	5.9680	7.1736
H12	3.4182	3.8776	3.4051	2.1591	1.0867	2.1567	4.6863	5.3513	4.9660	4.3056	2.4895		2.4820	4.7473	5.4890	5.6386	4.9174	6.3376
H13	2.1554	3.3983	3.8793	3.4084	2.1578	1.0884	2.7282	3.4157	4.2969	4.9660	4.3065	2.4820		2.4679	3.6970	4.0815	3.0101	4.2152
H14	2.1400	3.3763	4.5474	4.8191	4.0514	2.6732	1.0960	2.1650	3.6970	5.4890	5.8861	4.7473	2.4679		1.7635	3.0738	2.5159	2.5110
H15	2.1400	2.6732	4.0514	4.8191	4.5474	3.3763	1.0960	2.1650	2.4679	4.7473	5.8861	5.4890	3.6970	1.7635		2.5159	3.0738	2.5110
H16	2.7637	3.1304	4.2810	4.9758	4.7543	3.7502	2.1722	1.0941	3.0101	4.9174	5.9680	5.6386	4.0815	3.0738	2.5159		1.7682	1.7763
H17	2.7637	3.7502	4.7543	4.9758	4.2810	3.1304	2.1722	1.0941	4.0815	5.6386	5.9680	4.9174	3.0101	2.5159	3.0738	1.7682		1.7763
H18	3.4702	4.2942	5.5739	6.1174	5.5739	4.2942	2.1853	1.0946	4.2152	6.3376	7.1736	6.3376	4.2152	2.5110	2.5110	1.7763	1.7763

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.884	C1	C2	H9	119.247
C1	C6	C5	120.884	C1	C6	H13	119.247
C1	C7	C8	111.391	C1	C7	H14	109.484
C1	C7	H15	109.484	C2	C1	C6	118.509
C2	C1	C7	120.703	C2	C3	C4	120.040
C2	C3	H10	119.892	C3	C2	H9	119.867
C3	C4	C5	119.640	C3	C4	H11	120.179
C4	C3	H10	120.067	C4	C5	C6	120.040
C4	C5	H12	120.067	C5	C4	H11	120.179
C5	C6	H13	119.867	C6	C1	C7	120.703
C6	C5	H12	119.892	C7	C8	H16	110.311
C7	C8	H17	110.311	C7	C8	H18	111.320
C8	C7	H14	109.631	C8	C7	H15	109.631
H14	C7	H15	107.123	H16	C8	H17	107.813
H16	C8	H18	108.494	H17	C8	H18	108.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

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

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)