CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-310.926127
Energy at 298.15K	-310.936436
HF Energy	-310.926127
Nuclear repulsion energy	338.869541

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3085	22.08
2	A'	3183	3063	6.15
3	A'	3166	3048	13.19
4	A'	3112	2995	50.98
5	A'	3038	2924	40.37
6	A'	3036	2922	39.17
7	A'	1649	1588	6.26
8	A'	1532	1475	10.24
9	A'	1523	1466	1.76
10	A'	1505	1448	1.04
11	A'	1417	1364	2.12
12	A'	1351	1300	2.86
13	A'	1223	1177	0.41
14	A'	1205	1160	0.27
15	A'	1080	1040	6.93
16	A'	1050	1011	4.09
17	A'	1010	972	0.06
18	A'	996	959	0.04
19	A'	971	934	1.73
20	A'	918	884	1.45
21	A'	777	748	8.96
22	A'	759	731	32.14
23	A'	709	682	40.26
24	A'	556	535	8.83
25	A'	492	474	5.59
26	A'	304	293	0.28
27	A'	132	127	0.85
28	A"	3192	3072	46.23
29	A"	3167	3048	9.82
30	A"	3119	3002	38.51
31	A"	3076	2960	10.69
32	A"	1629	1568	0.52
33	A"	1514	1457	9.03
34	A"	1486	1431	3.82
35	A"	1367	1316	0.26
36	A"	1361	1310	0.40
37	A"	1274	1226	0.00
38	A"	1183	1139	0.02
39	A"	1120	1078	3.66
40	A"	1054	1015	2.97
41	A"	977	940	0.00
42	A"	856	824	0.01
43	A"	784	754	0.37
44	A"	624	600	0.03
45	A"	408	393	0.00
46	A"	345	332	0.06
47	A"	215	207	0.01
48	A"	35	34	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34343.4 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 33055.5 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 TPSSh/6-31+G**

A	B	C
0.15070	0.04840	0.04016

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.494	0.000
C2	-0.236	-0.226	1.206
C3	-0.236	-1.626	1.209
C4	-0.235	-2.332	0.000
C5	-0.236	-1.626	-1.209
C6	-0.236	-0.226	-1.206
C7	-0.193	2.011	0.000
C8	1.243	2.567	0.000
H9	-0.241	0.314	2.151
H10	-0.241	-2.164	2.154
H11	-0.239	-3.418	0.000
H12	-0.241	-2.164	-2.154
H13	-0.241	0.314	-2.151
H14	-0.727	2.389	-0.880
H15	-0.727	2.389	0.880
H16	1.793	2.229	0.884
H17	1.793	2.229	-0.884
H18	1.236	3.663	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		1.4051	2.4408	2.8261	2.4408	1.4051	1.5167	2.5453	2.1584	3.4212	3.9126	3.4212	2.1584	2.1465	2.1465	2.8111	2.8111	3.4927
C2	1.4051		1.3997	2.4264	2.7913	2.4123	2.5417	3.3831	1.0882	2.1568	3.4122	3.8784	3.4001	3.3814	2.6811	3.2015	3.8101	4.3296
C3	2.4408	1.3997		1.3998	2.4177	2.7913	3.8325	4.6078	2.1564	1.0871	2.1618	3.4052	3.8795	4.5526	4.0584	4.3686	4.8333	5.6212
C4	2.8261	2.4264	1.3998		1.3998	2.4264	4.3425	5.1171	3.4095	2.1601	1.0866	2.1601	3.4095	4.8272	4.8272	5.0693	5.0693	6.1723
C5	2.4408	2.7913	2.4177	1.3998		1.3997	3.8325	4.6078	3.8795	3.4052	2.1618	1.0871	2.1564	4.0584	4.5526	4.8333	4.3686	5.6212
C6	1.4051	2.4123	2.7913	2.4264	1.3997		2.5417	3.3831	3.4001	3.8784	3.4122	2.1568	1.0882	2.6811	3.3814	3.8101	3.2015	4.3296
C7	1.5167	2.5417	3.8325	4.3425	3.8325	2.5417		1.5404	2.7399	4.6975	5.4290	4.6975	2.7399	1.0967	1.0967	2.1855	2.1855	2.1845
C8	2.5453	3.3831	4.6078	5.1171	4.6078	3.3831	1.5404		3.4507	5.4059	6.1662	5.4059	3.4507	2.1652	2.1652	1.0951	1.0951	1.0955
H9	2.1584	1.0882	2.1564	3.4095	3.8795	3.4001	2.7399	3.4507		2.4777	4.3075	4.9666	4.3016	3.7052	2.4814	3.0680	4.1256	4.2454
H10	3.4212	2.1568	1.0871	2.1601	3.4052	3.8784	4.6975	5.4059	2.4777		2.4923	4.3072	4.9666	5.4926	4.7527	5.0047	5.7154	6.3850
H11	3.9126	3.4122	2.1618	1.0866	2.1618	3.4122	5.4290	6.1662	4.3075	2.4923		2.4923	4.3075	5.8938	5.8938	6.0667	6.0667	7.2330
H12	3.4212	3.8784	3.4052	2.1601	1.0871	2.1568	4.6975	5.4059	4.9666	4.3072	2.4923		2.4777	4.7527	5.4926	5.7154	5.0047	6.3850
H13	2.1584	3.4001	3.8795	3.4095	2.1564	1.0882	2.7399	3.4507	4.3016	4.9666	4.3075	2.4777		2.4814	3.7052	4.1256	3.0680	4.2454
H14	2.1465	3.3814	4.5526	4.8272	4.0584	2.6811	1.0967	2.1652	3.7052	5.4926	5.8938	4.7527	2.4814		1.7601	3.0808	2.5256	2.5000
H15	2.1465	2.6811	4.0584	4.8272	4.5526	3.3814	1.0967	2.1652	2.4814	4.7527	5.8938	5.4926	3.7052	1.7601		2.5256	3.0808	2.5000
H16	2.8111	3.2015	4.3686	5.0693	4.8333	3.8101	2.1855	1.0951	3.0680	5.0047	6.0667	5.7154	4.1256	3.0808	2.5256		1.7688	1.7743
H17	2.8111	3.8101	4.8333	5.0693	4.3686	3.2015	2.1855	1.0951	4.1256	5.7154	6.0667	5.0047	3.0680	2.5256	3.0808	1.7688		1.7743
H18	3.4927	4.3296	5.6212	6.1723	5.6212	4.3296	2.1845	1.0955	4.2454	6.3850	7.2330	6.3850	4.2454	2.5000	2.5000	1.7743	1.7743

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.974	C1	C2	H9	119.376
C1	C6	C5	120.974	C1	C6	H13	119.376
C1	C7	C8	112.729	C1	C7	H14	109.383
C1	C7	H15	109.383	C2	C1	C6	118.277
C2	C1	C7	120.851	C2	C3	C4	120.162
C2	C3	H10	119.766	C3	C2	H9	119.650
C3	C4	C5	119.452	C3	C4	H11	120.274
C4	C3	H10	120.072	C4	C5	C6	120.162
C4	C5	H12	120.072	C5	C4	H11	120.274
C5	C6	H13	119.650	C6	C1	C7	120.851
C6	C5	H12	119.766	C7	C8	H16	110.913
C7	C8	H17	110.913	C7	C8	H18	110.806
C8	C7	H14	109.220	C8	C7	H15	109.220
H14	C7	H15	106.727	H16	C8	H17	107.719
H16	C8	H18	108.184	H17	C8	H18	108.184

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.453
2	C	-0.239
3	C	-0.249
4	C	-0.154
5	C	-0.249
6	C	-0.239
7	C	-0.157
8	C	-0.634
9	H	0.138
10	H	0.147
11	H	0.146
12	H	0.147
13	H	0.138
14	H	0.145
15	H	0.145
16	H	0.155
17	H	0.155
18	H	0.151

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

	x	y	z	Total
	0.065	0.389	0.000	0.394
CHELPG
AIM
ESP

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	9.245	0.779	0.000
y	0.779	17.245	0.000
z	0.000	0.000	14.256

<r²> (average value of r²) Å²

<r²>	293.157
(<r²>)^1/2	17.122

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)