CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-310.695713
Energy at 298.15K	-310.706169
HF Energy	-310.268851
Nuclear repulsion energy	340.772040

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3084	15.62
2	A'	3192	3062	4.20
3	A'	3175	3047	9.28
4	A'	3120	2994	41.99
5	A'	3052	2928	28.86
6	A'	3049	2925	29.41
7	A'	1651	1584	5.29
8	A'	1536	1473	12.34
9	A'	1520	1458	2.42
10	A'	1501	1440	0.91
11	A'	1417	1360	2.22
12	A'	1361	1305	2.05
13	A'	1235	1185	0.18
14	A'	1207	1158	0.19
15	A'	1091	1047	6.77
16	A'	1055	1012	2.98
17	A'	1022	981	0.05
18	A'	995	954	0.08
19	A'	980	940	1.75
20	A'	927	889	1.60
21	A'	787	755	7.07
22	A'	769	738	26.18
23	A'	716	687	35.26
24	A'	566	543	7.25
25	A'	501	481	5.00
26	A'	311	299	0.16
27	A'	135	130	0.72
28	A"	3201	3071	31.49
29	A"	3177	3048	6.45
30	A"	3126	2999	31.09
31	A"	3087	2962	6.80
32	A"	1631	1564	0.73
33	A"	1510	1448	8.39
34	A"	1491	1431	5.97
35	A"	1368	1313	0.55
36	A"	1366	1311	0.13
37	A"	1282	1230	0.01
38	A"	1185	1137	0.05
39	A"	1125	1079	2.88
40	A"	1060	1017	2.50
41	A"	979	940	0.00
42	A"	862	827	0.02
43	A"	796	763	0.49
44	A"	635	609	0.03
45	A"	415	398	0.00
46	A"	355	341	0.10
47	A"	222	213	0.02
48	A"	42	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34498.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33098.1 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 B2PLYP/cc-pVTZ

A	B	C
0.15207	0.04902	0.04067

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.492	0.000
C2	-0.235	-0.223	1.199
C3	-0.235	-1.614	1.202
C4	-0.235	-2.316	0.000
C5	-0.235	-1.614	-1.202
C6	-0.235	-0.223	-1.199
C7	-0.191	1.999	0.000
C8	1.241	2.544	0.000
H9	-0.241	0.315	2.139
H10	-0.240	-2.150	2.142
H11	-0.239	-3.396	0.000
H12	-0.240	-2.150	-2.142
H13	-0.241	0.315	-2.139
H14	-0.721	2.376	-0.876
H15	-0.721	2.376	0.876
H16	1.785	2.203	0.880
H17	1.785	2.203	-0.880
H18	1.243	3.634	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		1.3964	2.4256	2.8080	2.4256	1.3964	1.5077	2.5274	2.1459	3.4010	3.8887	3.4010	2.1459	2.1335	2.1335	2.7894	2.7894	3.4717
C2	1.3964		1.3915	2.4119	2.7754	2.3986	2.5257	3.3578	1.0825	2.1449	3.3924	3.8566	3.3809	3.3611	2.6638	3.1734	3.7803	4.3011
C3	2.4256	1.3915		1.3916	2.4041	2.7754	3.8088	4.5737	2.1448	1.0813	2.1494	3.3862	3.8578	4.5252	4.0332	4.3313	4.7948	5.5836
C4	2.8080	2.4119	1.3916		1.3916	2.4119	4.3153	5.0790	3.3903	2.1480	1.0807	2.1480	3.3903	4.7974	4.7974	5.0272	5.0272	6.1304
C5	2.4256	2.7754	2.4041	1.3916		1.3915	3.8088	4.5737	3.8578	3.3862	2.1494	1.0813	2.1448	4.0332	4.5252	4.7948	4.3313	5.5836
C6	1.3964	2.3986	2.7754	2.4119	1.3915		2.5257	3.3578	3.3809	3.8566	3.3924	2.1449	1.0825	2.6638	3.3611	3.7803	3.1734	4.3011
C7	1.5077	2.5257	3.8088	4.3153	3.8088	2.5257		1.5321	2.7227	4.6695	5.3959	4.6695	2.7227	1.0908	1.0908	2.1729	2.1729	2.1744
C8	2.5274	3.3578	4.5737	5.0790	4.5737	3.3578	1.5321		3.4261	5.3679	6.1221	5.3679	3.4261	2.1553	2.1553	1.0894	1.0894	1.0897
H9	2.1459	1.0825	2.1448	3.3903	3.8578	3.3809	2.7227	3.4261		2.4648	4.2834	4.9391	4.2771	3.6830	2.4644	3.0420	4.0962	4.2178
H10	3.4010	2.1449	1.0813	2.1480	3.3862	3.8566	4.6695	5.3679	2.4648		2.4779	4.2831	4.9391	5.4606	4.7240	4.9641	5.6725	6.3433
H11	3.8887	3.3924	2.1494	1.0807	2.1494	3.3924	5.3959	6.1221	4.2834	2.4779		2.4779	4.2834	5.8583	5.8583	6.0186	6.0186	7.1848
H12	3.4010	3.8566	3.3862	2.1480	1.0813	2.1449	4.6695	5.3679	4.9391	4.2831	2.4779		2.4648	4.7240	5.4606	5.6725	4.9641	6.3433
H13	2.1459	3.3809	3.8578	3.3903	2.1448	1.0825	2.7227	3.4261	4.2771	4.9391	4.2834	2.4648		2.4644	3.6830	4.0962	3.0420	4.2178
H14	2.1335	3.3611	4.5252	4.7974	4.0332	2.6638	1.0908	2.1553	3.6830	5.4606	5.8583	4.7240	2.4644		1.7514	3.0651	2.5126	2.4914
H15	2.1335	2.6638	4.0332	4.7974	4.5252	3.3611	1.0908	2.1553	2.4644	4.7240	5.8583	5.4606	3.6830	1.7514		2.5126	3.0651	2.4914
H16	2.7894	3.1734	4.3313	5.0272	4.7948	3.7803	2.1729	1.0894	3.0420	4.9641	6.0186	5.6725	4.0962	3.0651	2.5126		1.7594	1.7652
H17	2.7894	3.7803	4.7948	5.0272	4.3313	3.1734	2.1729	1.0894	4.0962	5.6725	6.0186	4.9641	3.0420	2.5126	3.0651	1.7594		1.7652
H18	3.4717	4.3011	5.5836	6.1304	5.5836	4.3011	2.1744	1.0897	4.2178	6.3433	7.1848	6.3433	4.2178	2.4914	2.4914	1.7652	1.7652

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.929	C1	C2	H9	119.380
C1	C6	C5	120.929	C1	C6	H13	119.380
C1	C7	C8	112.491	C1	C7	H14	109.333
C1	C7	H15	109.333	C2	C1	C6	118.371
C2	C1	C7	120.801	C2	C3	C4	120.142
C2	C3	H10	119.789	C3	C2	H9	119.691
C3	C4	C5	119.489	C3	C4	H11	120.255
C4	C3	H10	120.069	C4	C5	C6	120.142
C4	C5	H12	120.069	C5	C4	H11	120.255
C5	C6	H13	119.691	C6	C1	C7	120.801
C6	C5	H12	119.789	C7	C8	H16	110.837
C7	C8	H17	110.837	C7	C8	H18	110.936
C8	C7	H14	109.361	C8	C7	H15	109.361
H14	C7	H15	106.799	H16	C8	H17	107.708
H16	C8	H18	108.201	H17	C8	H18	108.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.104
2	C	-0.167
3	C	-0.119
4	C	-0.145
5	C	-0.119
6	C	-0.167
7	C	-0.206
8	C	-0.285
9	H	0.119
10	H	0.124
11	H	0.125
12	H	0.124
13	H	0.119
14	H	0.098
15	H	0.098
16	H	0.098
17	H	0.098
18	H	0.099

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.492	0.806	0.000
y	0.806	16.907	0.000
z	0.000	0.000	13.885

<r²> (average value of r²) Å²

<r²>	290.045
(<r²>)^1/2	17.031

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)