CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-310.566499
Energy at 298.15K	-310.576675
HF Energy	-310.566499
Nuclear repulsion energy	339.132938

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3087	15.48
2	A'	3103	3065	3.89
3	A'	3087	3049	10.19
4	A'	3040	3004	36.66
5	A'	2968	2932	33.76
6	A'	2964	2928	24.19
7	A'	1602	1583	6.12
8	A'	1485	1467	12.15
9	A'	1455	1437	3.25
10	A'	1434	1417	1.32
11	A'	1353	1336	2.67
12	A'	1299	1283	1.02
13	A'	1196	1182	0.32
14	A'	1166	1152	0.20
15	A'	1048	1036	7.23
16	A'	1028	1016	3.64
17	A'	993	981	0.09
18	A'	959	947	0.27
19	A'	955	943	2.53
20	A'	892	881	1.55
21	A'	765	756	4.19
22	A'	746	737	20.38
23	A'	693	685	42.15
24	A'	548	541	7.33
25	A'	486	480	5.48
26	A'	299	295	0.14
27	A'	130	128	0.73
28	A"	3112	3074	31.29
29	A"	3088	3050	6.74
30	A"	3044	3007	27.09
31	A"	3000	2964	7.20
32	A"	1583	1564	0.58
33	A"	1443	1425	13.71
34	A"	1442	1424	0.31
35	A"	1346	1330	0.27
36	A"	1314	1299	0.34
37	A"	1230	1215	0.01
38	A"	1146	1132	0.02
39	A"	1087	1074	4.08
40	A"	1022	1010	2.62
41	A"	939	928	0.00
42	A"	826	816	0.03
43	A"	765	756	0.79
44	A"	615	608	0.04
45	A"	398	393	0.00
46	A"	342	338	0.10
47	A"	211	208	0.02
48	A"	40	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33404.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33000.5 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 PBEPBE/Def2TZVPP

A	B	C
0.15095	0.04854	0.04027

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.494	0.000
C2	-0.235	-0.225	1.204
C3	-0.235	-1.623	1.207
C4	-0.234	-2.327	0.000
C5	-0.235	-1.623	-1.207
C6	-0.235	-0.225	-1.204
C7	-0.194	2.006	0.000
C8	1.240	2.563	0.000
H9	-0.241	0.317	2.152
H10	-0.240	-2.163	2.155
H11	-0.238	-3.418	0.000
H12	-0.240	-2.163	-2.155
H13	-0.241	0.317	-2.152
H14	-0.731	2.384	-0.882
H15	-0.731	2.384	0.882
H16	1.793	2.224	0.886
H17	1.793	2.224	-0.886
H18	1.235	3.661	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		1.4029	2.4367	2.8212	2.4367	1.4029	1.5126	2.5396	2.1594	3.4211	3.9118	3.4211	2.1594	2.1446	2.1446	2.8076	2.8076	3.4911
C2	1.4029		1.3974	2.4224	2.7870	2.4088	2.5361	3.3760	1.0922	2.1582	3.4120	3.8782	3.4002	3.3781	2.6760	3.1952	3.8052	4.3263
C3	2.4367	1.3974		1.3975	2.4139	2.7870	3.8246	4.5988	2.1582	1.0912	2.1630	3.4052	3.8792	4.5463	4.0508	4.3598	4.8257	5.6159
C4	2.8212	2.4224	1.3975		1.3975	2.4224	4.3334	5.1070	3.4096	2.1614	1.0906	2.1614	3.4096	4.8191	4.8191	5.0598	5.0598	6.1659
C5	2.4367	2.7870	2.4139	1.3975		1.3974	3.8246	4.5988	3.8792	3.4052	2.1630	1.0912	2.1582	4.0508	4.5463	4.8257	4.3598	5.6159
C6	1.4029	2.4088	2.7870	2.4224	1.3974		2.5361	3.3760	3.4002	3.8782	3.4120	2.1582	1.0922	2.6760	3.3781	3.8052	3.1952	4.3263
C7	1.5126	2.5361	3.8246	4.3334	3.8246	2.5361		1.5375	2.7360	4.6933	5.4240	4.6933	2.7360	1.1002	1.1002	2.1860	2.1860	2.1863
C8	2.5396	3.3760	4.5988	5.1070	4.5988	3.3760	1.5375		3.4446	5.4005	6.1602	5.4005	3.4446	2.1665	2.1665	1.0984	1.0984	1.0987
H9	2.1594	1.0922	2.1582	3.4096	3.8792	3.4002	2.7360	3.4446		2.4803	4.3108	4.9704	4.3044	3.7041	2.4749	3.0614	4.1234	4.2417
H10	3.4211	2.1582	1.0912	2.1614	3.4052	3.8782	4.6933	5.4005	2.4803		2.4938	4.3103	4.9704	5.4904	4.7475	4.9983	5.7117	6.3829
H11	3.9118	3.4120	2.1630	1.0906	2.1630	3.4120	5.4240	6.1602	4.3108	2.4938		2.4938	4.3108	5.8895	5.8895	6.0608	6.0608	7.2306
H12	3.4211	3.8782	3.4052	2.1614	1.0912	2.1582	4.6933	5.4005	4.9704	4.3103	2.4938		2.4803	4.7475	5.4904	5.7117	4.9983	6.3829
H13	2.1594	3.4002	3.8792	3.4096	2.1582	1.0922	2.7360	3.4446	4.3044	4.9704	4.3108	2.4803		2.4749	3.7041	4.1234	3.0614	4.2417
H14	2.1446	3.3781	4.5463	4.8191	4.0508	2.6760	1.1002	2.1665	3.7041	5.4904	5.8895	4.7475	2.4749		1.7646	3.0860	2.5289	2.5046
H15	2.1446	2.6760	4.0508	4.8191	4.5463	3.3781	1.1002	2.1665	2.4749	4.7475	5.8895	5.4904	3.7041	1.7646		2.5289	3.0860	2.5046
H16	2.8076	3.1952	4.3598	5.0598	4.8257	3.8052	2.1860	1.0984	3.0614	4.9983	6.0608	5.7117	4.1234	3.0860	2.5289		1.7727	1.7788
H17	2.8076	3.8052	4.8257	5.0598	4.3598	3.1952	2.1860	1.0984	4.1234	5.7117	6.0608	4.9983	3.0614	2.5289	3.0860	1.7727		1.7788
H18	3.4911	4.3263	5.6159	6.1659	5.6159	4.3263	2.1863	1.0987	4.2417	6.3829	7.2306	6.3829	4.2417	2.5046	2.5046	1.7788	1.7788

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.958	C1	C2	H9	119.349
C1	C6	C5	120.958	C1	C6	H13	119.349
C1	C7	C8	112.733	C1	C7	H14	109.318
C1	C7	H15	109.318	C2	C1	C6	118.297
C2	C1	C7	120.841	C2	C3	C4	120.161
C2	C3	H10	119.775	C3	C2	H9	119.693
C3	C4	C5	119.466	C3	C4	H11	120.267
C4	C3	H10	120.064	C4	C5	C6	120.161
C4	C5	H12	120.064	C5	C4	H11	120.267
C5	C6	H13	119.693	C6	C1	C7	120.841
C6	C5	H12	119.775	C7	C8	H16	110.955
C7	C8	H17	110.955	C7	C8	H18	110.963
C8	C7	H14	109.323	C8	C7	H15	109.323
H14	C7	H15	106.640	H16	C8	H17	107.595
H16	C8	H18	108.119	H17	C8	H18	108.119

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.117
2	C	-0.162
3	C	-0.107
4	C	-0.121
5	C	-0.107
6	C	-0.162
7	C	-0.093
8	C	-0.246
9	H	0.094
10	H	0.108
11	H	0.109
12	H	0.108
13	H	0.094
14	H	0.062
15	H	0.062
16	H	0.083
17	H	0.083
18	H	0.078

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

	x	y	z	Total
	0.057	0.393	0.000	0.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.947	-0.085	0.000
y	-0.085	-45.566	0.000
z	0.000	0.000	-45.676

Traceless
	x	y	z
x	-7.326	-0.085	0.000
y	-0.085	3.746	0.000
z	0.000	0.000	3.580

Polar
3z²-r²	7.160
x²-y²	-7.381
xy	-0.085
xz	0.000
yz	0.000

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

	x	y	z
x	9.466	0.914	0.000
y	0.914	17.983	0.000
z	0.000	0.000	14.601

<r²> (average value of r²) Å²

<r²>	292.665
(<r²>)^1/2	17.107

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)