CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-308.791514
Energy at 298.15K	-308.802422
Nuclear repulsion energy	341.498520

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3040	23.46
2	A'	3344	3018	11.27
3	A'	3328	3004	10.77
4	A'	3248	2932	65.68
5	A'	3190	2880	32.81
6	A'	3180	2870	44.73
7	A'	1811	1634	6.20
8	A'	1667	1504	14.84
9	A'	1638	1478	2.10
10	A'	1619	1461	0.32
11	A'	1545	1395	0.88
12	A'	1487	1342	6.24
13	A'	1317	1189	0.15
14	A'	1296	1169	0.33
15	A'	1180	1065	6.27
16	A'	1130	1020	2.01
17	A'	1122	1012	0.12
18	A'	1089	983	0.05
19	A'	1037	936	0.94
20	A'	1029	929	1.84
21	A'	855	771	29.33
22	A'	827	746	10.94
23	A'	781	705	28.51
24	A'	612	552	7.51
25	A'	538	486	3.92
26	A'	339	306	0.31
27	A'	149	134	0.65
28	A"	3353	3027	54.33
29	A"	3330	3006	5.14
30	A"	3257	2940	52.87
31	A"	3222	2908	7.62
32	A"	1783	1610	1.79
33	A"	1624	1465	5.85
34	A"	1615	1458	9.22
35	A"	1480	1336	0.42
36	A"	1397	1261	0.03
37	A"	1336	1206	0.01
38	A"	1238	1117	0.05
39	A"	1180	1065	3.49
40	A"	1135	1024	0.55
41	A"	1099	992	0.01
42	A"	956	863	0.00
43	A"	849	766	0.36
44	A"	681	615	0.03
45	A"	455	411	0.00
46	A"	383	346	0.11
47	A"	239	216	0.03
48	A"	45	41	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36689.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33115.6 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 HF/6-31G**

A	B	C
0.15372	0.04894	0.04067

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.484	0.000
C2	-0.233	-0.229	1.193
C3	-0.233	-1.614	1.196
C4	-0.232	-2.313	0.000
C5	-0.233	-1.614	-1.196
C6	-0.233	-0.229	-1.193
C7	-0.195	1.997	0.000
C8	1.232	2.559	0.000
H9	-0.238	0.304	2.129
H10	-0.237	-2.147	2.131
H11	-0.235	-3.389	0.000
H12	-0.237	-2.147	-2.131
H13	-0.238	0.304	-2.129
H14	-0.727	2.371	-0.870
H15	-0.727	2.371	0.870
H16	1.780	2.227	0.877
H17	1.780	2.227	-0.877
H18	1.220	3.645	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		1.3902	2.4151	2.7969	2.4151	1.3902	1.5140	2.5386	2.1370	3.3857	3.8726	3.3857	2.1370	2.1366	2.1366	2.8018	2.8018	3.4780
C2	1.3902		1.3850	2.4011	2.7615	2.3865	2.5267	3.3678	1.0772	2.1346	3.3772	3.8377	3.3650	3.3564	2.6666	3.1913	3.7906	4.3061
C3	2.4151	1.3850		1.3849	2.3916	2.7615	3.8049	4.5814	2.1331	1.0762	2.1397	3.3691	3.8386	4.5164	4.0292	4.3485	4.8065	5.5856
C4	2.7969	2.4011	1.3849		1.3849	2.4011	4.3107	5.0869	3.3735	2.1375	1.0757	2.1375	3.3735	4.7899	4.7899	5.0428	5.0428	6.1322
C5	2.4151	2.7615	2.3916	1.3849		1.3850	3.8049	4.5814	3.8386	3.3691	2.1397	1.0762	2.1331	4.0292	4.5164	4.8065	4.3485	5.5856
C6	1.3902	2.3865	2.7615	2.4011	1.3850		2.5267	3.3678	3.3650	3.8377	3.3772	2.1346	1.0772	2.6666	3.3564	3.7906	3.1913	4.3061
C7	1.5140	2.5267	3.8049	4.3107	3.8049	2.5267		1.5329	2.7213	4.6604	5.3864	4.6604	2.7213	1.0864	1.0864	2.1723	2.1723	2.1713
C8	2.5386	3.3678	4.5814	5.0869	4.5814	3.3678	1.5329		3.4322	5.3704	6.1257	5.3704	3.4322	2.1513	2.1513	1.0855	1.0855	1.0861
H9	2.1370	1.0772	2.1331	3.3735	3.8386	3.3650	2.7213	3.4322		2.4506	4.2623	4.9148	4.2586	3.6759	2.4695	3.0562	4.0996	4.2217
H10	3.3857	2.1346	1.0762	2.1375	3.3691	3.8377	4.6604	5.3704	2.4506		2.4664	4.2620	4.9148	5.4463	4.7162	4.9772	5.6784	6.3409
H11	3.8726	3.3772	2.1397	1.0757	2.1397	3.3772	5.3864	6.1257	4.2623	2.4664		2.4664	4.2623	5.8460	5.8460	6.0305	6.0305	7.1824
H12	3.3857	3.8377	3.3691	2.1375	1.0762	2.1346	4.6604	5.3704	4.9148	4.2620	2.4664		2.4506	4.7162	5.4463	5.6784	4.9772	6.3409
H13	2.1370	3.3650	3.8386	3.3735	2.1331	1.0772	2.7213	3.4322	4.2586	4.9148	4.2623	2.4506		2.4695	3.6759	4.0996	3.0562	4.2217
H14	2.1366	3.3564	4.5164	4.7899	4.0292	2.6666	1.0864	2.1513	3.6759	5.4463	5.8460	4.7162	2.4695		1.7409	3.0584	2.5103	2.4837
H15	2.1366	2.6666	4.0292	4.7899	4.5164	3.3564	1.0864	2.1513	2.4695	4.7162	5.8460	5.4463	3.6759	1.7409		2.5103	3.0584	2.4837
H16	2.8018	3.1913	4.3485	5.0428	4.8065	3.7906	2.1723	1.0855	3.0562	4.9772	6.0305	5.6784	4.0996	3.0584	2.5103		1.7532	1.7581
H17	2.8018	3.7906	4.8065	5.0428	4.3485	3.1913	2.1723	1.0855	4.0996	5.6784	6.0305	4.9772	3.0562	2.5103	3.0584	1.7532		1.7581
H18	3.4780	4.3061	5.5856	6.1322	5.5856	4.3061	2.1713	1.0861	4.2217	6.3409	7.1824	6.3409	4.2217	2.4837	2.4837	1.7581	1.7581

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.973	C1	C2	H9	119.478
C1	C6	C5	120.973	C1	C6	H13	119.478
C1	C7	C8	112.853	C1	C7	H14	109.395
C1	C7	H15	109.395	C2	C1	C6	118.264
C2	C1	C7	120.860	C2	C3	C4	120.190
C2	C3	H10	119.765	C3	C2	H9	119.549
C3	C4	C5	119.410	C3	C4	H11	120.295
C4	C3	H10	120.044	C4	C5	C6	120.190
C4	C5	H12	120.044	C5	C4	H11	120.295
C5	C6	H13	119.549	C6	C1	C7	120.860
C6	C5	H12	119.765	C7	C8	H16	110.966
C7	C8	H17	110.966	C7	C8	H18	110.854
C8	C7	H14	109.250	C8	C7	H15	109.250
H14	C7	H15	106.497	H16	C8	H17	107.710
H16	C8	H18	108.108	H17	C8	H18	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	C	-0.158
3	C	-0.141
4	C	-0.158
5	C	-0.141
6	C	-0.158
7	C	-0.232
8	C	-0.322
9	H	0.142
10	H	0.147
11	H	0.146
12	H	0.147
13	H	0.142
14	H	0.121
15	H	0.121
16	H	0.117
17	H	0.117
18	H	0.111

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

	x	y	z	Total
	0.038	0.257	0.000	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.951	-0.123	0.000
y	-0.123	-44.960	0.000
z	0.000	0.000	-44.803

Traceless
	x	y	z
x	-8.069	-0.123	0.000
y	-0.123	3.917	0.000
z	0.000	0.000	4.152

Polar
3z²-r²	8.304
x²-y²	-7.991
xy	-0.123
xz	0.000
yz	0.000

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

	x	y	z
x	6.210	0.552	0.000
y	0.552	14.755	0.000
z	0.000	0.000	12.399

<r²> (average value of r²) Å²

<r²>	289.563
(<r²>)^1/2	17.017

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

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

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)