CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-305.055716
Energy at 298.15K	-305.066328
Nuclear repulsion energy	340.526936

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3064	2.15
2	A'	3744	3057	2.84
3	A'	3727	3043	2.55
4	A'	3707	3026	0.03
5	A'	3609	2947	3.72
6	A'	3568	2914	2.11
7	A'	1951	1593	4.18
8	A'	1844	1505	0.55
9	A'	1817	1484	1.24
10	A'	1801	1470	13.76
11	A'	1735	1416	0.47
12	A'	1643	1342	19.53
13	A'	1435	1171	1.48
14	A'	1378	1125	0.14
15	A'	1290	1054	4.66
16	A'	1215	992	0.69
17	A'	1206	984	0.04
18	A'	1160	947	0.35
19	A'	1155	943	1.91
20	A'	1110	907	0.57
21	A'	915	747	6.86
22	A'	888	725	3.84
23	A'	840	686	6.20
24	A'	646	528	1.53
25	A'	566	462	1.30
26	A'	355	290	0.10
27	A'	157	128	0.19
28	A"	3755	3066	1.64
29	A"	3733	3048	6.53
30	A"	3726	3042	0.75
31	A"	3719	3037	0.06
32	A"	1922	1569	0.86
33	A"	1834	1497	2.14
34	A"	1739	1420	11.85
35	A"	1575	1286	0.24
36	A"	1514	1236	0.09
37	A"	1380	1126	0.00
38	A"	1318	1076	0.07
39	A"	1245	1017	0.00
40	A"	1191	972	0.00
41	A"	1139	930	0.48
42	A"	1035	845	0.00
43	A"	928	758	1.90
44	A"	716	585	0.00
45	A"	479	391	0.00
46	A"	386	315	0.04
47	A"	227	185	0.01
48	A"	39	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40406.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 32992.1 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 HF/STO-3G

A	B	C
0.15279	0.04864	0.04044

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.478	0.000
C2	-0.231	-0.233	1.196
C3	-0.231	-1.619	1.198
C4	-0.231	-2.316	0.000
C5	-0.231	-1.619	-1.198
C6	-0.231	-0.233	-1.196
C7	-0.206	2.009	0.000
C8	1.235	2.569	0.000
H9	-0.234	0.304	2.136
H10	-0.232	-2.156	2.138
H11	-0.232	-3.398	0.000
H12	-0.232	-2.156	-2.138
H13	-0.234	0.304	-2.136
H14	-0.731	2.381	-0.878
H15	-0.731	2.381	0.878
H16	1.776	2.235	0.880
H17	1.776	2.235	-0.880
H18	1.218	3.655	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		1.3915	2.4145	2.7938	2.4145	1.3915	1.5312	2.5546	2.1433	3.3923	3.8760	3.3923	2.1433	2.1539	2.1539	2.8102	2.8102	3.4926
C2	1.3915		1.3857	2.4022	2.7664	2.3927	2.5410	3.3809	1.0825	2.1414	3.3839	3.8491	3.3756	3.3736	2.6799	3.1968	3.7988	4.3181
C3	2.4145	1.3857		1.3862	2.3959	2.7664	3.8201	4.5955	2.1394	1.0827	2.1453	3.3787	3.8488	4.5333	4.0430	4.3566	4.8163	5.5986
C4	2.7938	2.4022	1.3862		1.3862	2.4022	4.3248	5.1000	3.3806	2.1437	1.0822	2.1437	3.3806	4.8040	4.8040	5.0511	5.0511	6.1442
C5	2.4145	2.7664	2.3959	1.3862		1.3857	3.8201	4.5955	3.8488	3.3787	2.1453	1.0827	2.1394	4.0430	4.5333	4.8163	4.3566	5.5986
C6	1.3915	2.3927	2.7664	2.4022	1.3857		2.5410	3.3809	3.3756	3.8491	3.3839	2.1414	1.0825	2.6799	3.3736	3.7988	3.1968	4.3181
C7	1.5312	2.5410	3.8201	4.3248	3.8201	2.5410		1.5459	2.7331	4.6816	5.4070	4.6816	2.7331	1.0882	1.0882	2.1807	2.1807	2.1765
C8	2.5546	3.3809	4.5955	5.1000	4.5955	3.3809	1.5459		3.4423	5.3898	6.1449	5.3898	3.4423	2.1611	2.1611	1.0860	1.0860	1.0862
H9	2.1433	1.0825	2.1394	3.3806	3.8488	3.3756	2.7331	3.4423		2.4604	4.2744	4.9315	4.2724	3.6935	2.4785	3.0571	4.1069	4.2306
H10	3.3923	2.1414	1.0827	2.1437	3.3787	3.8491	4.6816	5.3898	2.4604		2.4723	4.2755	4.9315	5.4702	4.7348	4.9899	5.6943	6.3595
H11	3.8760	3.3839	2.1453	1.0822	2.1453	3.3839	5.4070	6.1449	4.2744	2.4723		2.4723	4.2744	5.8663	5.8663	6.0449	6.0449	7.2007
H12	3.3923	3.8491	3.3787	2.1437	1.0827	2.1414	4.6816	5.3898	4.9315	4.2755	2.4723		2.4604	4.7348	5.4702	5.6943	4.9899	6.3595
H13	2.1433	3.3756	3.8488	3.3806	2.1394	1.0825	2.7331	3.4423	4.2724	4.9315	4.2744	2.4604		2.4785	3.6935	4.1069	3.0571	4.2306
H14	2.1539	3.3736	4.5333	4.8040	4.0430	2.6799	1.0882	2.1611	3.6935	5.4702	5.8663	4.7348	2.4785		1.7552	3.0655	2.5116	2.4884
H15	2.1539	2.6799	4.0430	4.8040	4.5333	3.3736	1.0882	2.1611	2.4785	4.7348	5.8663	5.4702	3.6935	1.7552		2.5116	3.0655	2.4884
H16	2.8102	3.1968	4.3566	5.0511	4.8163	3.7988	2.1807	1.0860	3.0571	4.9899	6.0449	5.6943	4.1069	3.0655	2.5116		1.7602	1.7616
H17	2.8102	3.7988	4.8163	5.0511	4.3566	3.1968	2.1807	1.0860	4.1069	5.6943	6.0449	4.9899	3.0571	2.5116	3.0655	1.7602		1.7616
H18	3.4926	4.3181	5.5986	6.1442	5.5986	4.3181	2.1765	1.0862	4.2306	6.3595	7.2007	6.3595	4.2306	2.4884	2.4884	1.7616	1.7616

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.778	C1	C2	H9	119.545
C1	C6	C5	120.778	C1	C6	H13	119.545
C1	C7	C8	112.236	C1	C7	H14	109.468
C1	C7	H15	109.468	C2	C1	C6	118.576
C2	C1	C7	120.706	C2	C3	C4	120.141
C2	C3	H10	119.839	C3	C2	H9	119.677
C3	C4	C5	119.585	C3	C4	H11	120.207
C4	C3	H10	120.020	C4	C5	C6	120.141
C4	C5	H12	120.020	C5	C4	H11	120.207
C5	C6	H13	119.677	C6	C1	C7	120.706
C6	C5	H12	119.839	C7	C8	H16	110.686
C7	C8	H17	110.686	C7	C8	H18	110.341
C8	C7	H14	109.020	C8	C7	H15	109.020
H14	C7	H15	107.512	H16	C8	H17	108.280
H16	C8	H18	108.384	H17	C8	H18	108.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	-0.071
3	C	-0.063
4	C	-0.067
5	C	-0.063
6	C	-0.071
7	C	-0.101
8	C	-0.175
9	H	0.058
10	H	0.062
11	H	0.061
12	H	0.062
13	H	0.058
14	H	0.059
15	H	0.059
16	H	0.060
17	H	0.060
18	H	0.060

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.049	0.281	0.000	0.285
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.651	-0.070	0.000
y	-0.070	-43.816	0.000
z	0.000	0.000	-43.824

Traceless
	x	y	z
x	-3.831	-0.070	0.000
y	-0.070	1.921	0.000
z	0.000	0.000	1.909

Polar
3z²-r²	3.818
x²-y²	-3.835
xy	-0.070
xz	0.000
yz	0.000

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

	x	y	z
x	2.477	0.276	0.000
y	0.276	9.293	0.000
z	0.000	0.000	7.927

<r²> (average value of r²) Å²

<r²>	289.543
(<r²>)^1/2	17.016

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)