CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-308.886501
Energy at 298.15K	-308.897401
HF Energy	-308.886501
Nuclear repulsion energy	342.175978

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3033	18.14
2	A'	3323	3012	9.95
3	A'	3306	2997	9.64
4	A'	3218	2917	66.66
5	A'	3171	2874	27.35
6	A'	3158	2863	42.10
7	A'	1788	1621	8.79
8	A'	1655	1500	14.59
9	A'	1627	1475	2.86
10	A'	1608	1457	0.45
11	A'	1533	1389	1.78
12	A'	1479	1340	4.94
13	A'	1310	1187	0.23
14	A'	1289	1169	0.48
15	A'	1173	1064	5.56
16	A'	1121	1016	2.43
17	A'	1113	1008	0.08
18	A'	1085	984	0.00
19	A'	1031	934	1.14
20	A'	1026	930	2.12
21	A'	851	772	34.52
22	A'	822	745	12.52
23	A'	777	705	40.81
24	A'	611	554	9.86
25	A'	537	486	5.18
26	A'	337	306	0.23
27	A'	148	135	0.92
28	A"	3332	3021	44.35
29	A"	3309	3000	4.69
30	A"	3228	2926	54.07
31	A"	3196	2897	3.80
32	A"	1762	1597	1.78
33	A"	1611	1461	7.04
34	A"	1604	1454	8.09
35	A"	1477	1339	0.37
36	A"	1391	1261	0.06
37	A"	1324	1200	0.00
38	A"	1228	1113	0.16
39	A"	1165	1056	3.82
40	A"	1124	1018	0.46
41	A"	1101	998	0.01
42	A"	951	862	0.01
43	A"	847	767	0.37
44	A"	680	616	0.03
45	A"	455	412	0.00
46	A"	381	346	0.16
47	A"	236	214	0.04
48	A"	43	39	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36443.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33032.1 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/Def2TZVPP

A	B	C
0.15463	0.04906	0.04078

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.482	0.000
C2	-0.232	-0.230	1.189
C3	-0.232	-1.611	1.192
C4	-0.231	-2.308	0.000
C5	-0.232	-1.611	-1.192
C6	-0.232	-0.230	-1.189
C7	-0.194	1.991	0.000
C8	1.227	2.558	0.000
H9	-0.238	0.301	2.123
H10	-0.237	-2.142	2.125
H11	-0.235	-3.381	0.000
H12	-0.237	-2.142	-2.125
H13	-0.238	0.301	-2.123
H14	-0.726	2.361	-0.869
H15	-0.726	2.361	0.869
H16	1.775	2.230	0.875
H17	1.775	2.230	-0.875
H18	1.209	3.641	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		1.3859	2.4084	2.7898	2.4084	1.3859	1.5103	2.5356	2.1309	3.3762	3.8627	3.3762	2.1309	2.1299	2.1299	2.7996	2.7996	3.4714
C2	1.3859		1.3813	2.3946	2.7529	2.3786	2.5200	3.3635	1.0743	2.1289	3.3682	3.8263	3.3548	3.3460	2.6573	3.1901	3.7869	4.2984
C3	2.4084	1.3813		1.3808	2.3839	2.7529	3.7949	4.5747	2.1269	1.0734	2.1339	3.3590	3.8271	4.5026	4.0161	4.3452	4.8015	5.5754
C4	2.7898	2.3946	1.3808		1.3808	2.3946	4.2999	5.0797	3.3640	2.1313	1.0729	2.1313	3.3640	4.7756	4.7756	5.0383	5.0383	6.1214
C5	2.4084	2.7529	2.3839	1.3808		1.3813	3.7949	4.5747	3.8271	3.3590	2.1339	1.0734	2.1269	4.0161	4.5026	4.8015	4.3452	5.5754
C6	1.3859	2.3786	2.7529	2.3946	1.3813		2.5200	3.3635	3.3548	3.8263	3.3682	2.1289	1.0743	2.6573	3.3460	3.7869	3.1901	4.2984
C7	1.5103	2.5200	3.7949	4.2999	3.7949	2.5200		1.5301	2.7143	4.6480	5.3728	4.6480	2.7143	1.0839	1.0839	2.1685	2.1685	2.1657
C8	2.5356	3.3635	4.5747	5.0797	4.5747	3.3635	1.5301		3.4274	5.3616	6.1160	5.3616	3.4274	2.1469	2.1469	1.0836	1.0836	1.0840
H9	2.1309	1.0743	2.1269	3.3640	3.8271	3.3548	2.7143	3.4274		2.4432	4.2505	4.9005	4.2464	3.6656	2.4609	3.0547	4.0944	4.2142
H10	3.3762	2.1289	1.0734	2.1313	3.3590	3.8263	4.6480	5.3616	2.4432		2.4597	4.2496	4.9005	5.4300	4.7008	4.9723	5.6712	6.3289
H11	3.8627	3.3682	2.1339	1.0729	2.1339	3.3682	5.3728	6.1160	4.2505	2.4597		2.4597	4.2505	5.8287	5.8287	6.0239	6.0239	7.1694
H12	3.3762	3.8263	3.3590	2.1313	1.0734	2.1289	4.6480	5.3616	4.9005	4.2496	2.4597		2.4432	4.7008	5.4300	5.6712	4.9723	6.3289
H13	2.1309	3.3548	3.8271	3.3640	2.1269	1.0743	2.7143	3.4274	4.2464	4.9005	4.2505	2.4432		2.4609	3.6656	4.0944	3.0547	4.2142
H14	2.1299	3.3460	4.5026	4.7756	4.0161	2.6573	1.0839	2.1469	3.6656	5.4300	5.8287	4.7008	2.4609		1.7382	3.0525	2.5050	2.4773
H15	2.1299	2.6573	4.0161	4.7756	4.5026	3.3460	1.0839	2.1469	2.4609	4.7008	5.8287	5.4300	3.6656	1.7382		2.5050	3.0525	2.4773
H16	2.7996	3.1901	4.3452	5.0383	4.8015	3.7869	2.1685	1.0836	3.0547	4.9723	6.0239	5.6712	4.0944	3.0525	2.5050		1.7505	1.7552
H17	2.7996	3.7869	4.8015	5.0383	4.3452	3.1901	2.1685	1.0836	4.0944	5.6712	6.0239	4.9723	3.0547	2.5050	3.0525	1.7505		1.7552
H18	3.4714	4.2984	5.5754	6.1214	5.5754	4.2984	2.1657	1.0840	4.2142	6.3289	7.1694	6.3289	4.2142	2.4773	2.4773	1.7552	1.7552

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.997	C1	C2	H9	119.494
C1	C6	C5	120.997	C1	C6	H13	119.494
C1	C7	C8	113.014	C1	C7	H14	109.270
C1	C7	H15	109.270	C2	C1	C6	118.224
C2	C1	C7	120.882	C2	C3	C4	120.212
C2	C3	H10	119.758	C3	C2	H9	119.509
C3	C4	C5	119.357	C3	C4	H11	120.321
C4	C3	H10	120.029	C4	C5	C6	120.212
C4	C5	H12	120.029	C5	C4	H11	120.321
C5	C6	H13	119.509	C6	C1	C7	120.882
C6	C5	H12	119.758	C7	C8	H16	110.978
C7	C8	H17	110.978	C7	C8	H18	110.727
C8	C7	H14	109.242	C8	C7	H15	109.242
H14	C7	H15	106.602	H16	C8	H17	107.755
H16	C8	H18	108.139	H17	C8	H18	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.178
3	C	-0.068
4	C	-0.131
5	C	-0.068
6	C	-0.178
7	C	-0.069
8	C	-0.172
9	H	0.082
10	H	0.093
11	H	0.090
12	H	0.093
13	H	0.082
14	H	0.053
15	H	0.053
16	H	0.054
17	H	0.054
18	H	0.059

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

	x	y	z	Total
	0.043	0.382	0.000	0.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.783	-0.163	0.000
y	-0.163	-45.457	0.000
z	0.000	0.000	-45.336

Traceless
	x	y	z
x	-8.387	-0.163	0.000
y	-0.163	4.103	0.000
z	0.000	0.000	4.284

Polar
3z²-r²	8.568
x²-y²	-8.327
xy	-0.163
xz	0.000
yz	0.000

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

	x	y	z
x	9.006	0.692	0.000
y	0.692	16.133	0.000
z	0.000	0.000	13.500

<r²> (average value of r²) Å²

<r²>	289.162
(<r²>)^1/2	17.005

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)