CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-310.735891
Energy at 298.15K	-310.746269
Nuclear repulsion energy	340.225604

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3097	15.02
2	A'	3199	3075	4.63
3	A'	3183	3059	9.76
4	A'	3139	3017	34.90
5	A'	3055	2936	27.33
6	A'	3051	2933	33.20
7	A'	1679	1614	5.29
8	A'	1530	1471	11.07
9	A'	1477	1419	2.81
10	A'	1456	1399	0.92
11	A'	1381	1328	1.09
12	A'	1342	1290	3.27
13	A'	1232	1185	0.59
14	A'	1191	1145	0.19
15	A'	1082	1040	5.93
16	A'	1059	1018	2.53
17	A'	1010	971	0.15
18	A'	1008	969	0.04
19	A'	989	951	3.57
20	A'	926	890	1.07
21	A'	785	755	5.41
22	A'	768	739	16.81
23	A'	716	688	29.41
24	A'	559	538	5.97
25	A'	498	478	4.01
26	A'	306	295	0.18
27	A'	134	129	0.64
28	A"	3208	3084	31.63
29	A"	3184	3061	5.33
30	A"	3142	3020	26.07
31	A"	3099	2979	8.68
32	A"	1659	1594	0.60
33	A"	1484	1427	5.91
34	A"	1460	1404	8.17
35	A"	1388	1334	0.34
36	A"	1337	1285	0.41
37	A"	1258	1209	0.05
38	A"	1166	1121	0.02
39	A"	1114	1070	4.37
40	A"	1051	1011	2.47
41	A"	986	947	0.01
42	A"	860	827	0.01
43	A"	785	754	0.81
44	A"	621	597	0.05
45	A"	411	395	0.00
46	A"	356	342	0.05
47	A"	223	215	0.02
48	A"	32	30	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34400.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33065.5 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 B1B95/cc-pVDZ

A	B	C
0.15191	0.04892	0.04057

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.494	0.000
C2	-0.235	-0.224	1.199
C3	-0.235	-1.615	1.202
C4	-0.234	-2.317	0.000
C5	-0.235	-1.615	-1.202
C6	-0.235	-0.224	-1.199
C7	-0.190	2.000	0.000
C8	1.237	2.546	0.000
H9	-0.241	0.319	2.147
H10	-0.240	-2.155	2.150
H11	-0.238	-3.408	0.000
H12	-0.240	-2.155	-2.150
H13	-0.241	0.319	-2.147
H14	-0.727	2.380	-0.882
H15	-0.727	2.380	0.882
H16	1.790	2.204	0.886
H17	1.790	2.204	-0.886
H18	1.240	3.646	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		1.3974	2.4280	2.8114	2.4280	1.3974	1.5061	2.5248	2.1538	3.4121	3.9019	3.4121	2.1538	2.1393	2.1393	2.7936	2.7936	3.4791
C2	1.3974		1.3919	2.4128	2.7754	2.3980	2.5262	3.3579	1.0921	2.1532	3.4024	3.8662	3.3894	3.3689	2.6685	3.1763	3.7869	4.3108
C3	2.4280	1.3919		1.3920	2.4042	2.7754	3.8099	4.5750	2.1529	1.0909	2.1581	3.3953	3.8674	4.5329	4.0383	4.3342	4.8008	5.5945
C4	2.8114	2.4128	1.3920		1.3920	2.4128	4.3171	5.0811	3.3999	2.1561	1.0904	2.1561	3.3999	4.8046	4.8046	5.0321	5.0321	6.1424
C5	2.4280	2.7754	2.4042	1.3920		1.3919	3.8099	4.5750	3.8674	3.3953	2.1581	1.0909	2.1529	4.0383	4.5329	4.8008	4.3342	5.5945
C6	1.3974	2.3980	2.7754	2.4128	1.3919		2.5262	3.3579	3.3894	3.8662	3.4024	2.1532	1.0921	2.6685	3.3689	3.7869	3.1763	4.3108
C7	1.5061	2.5262	3.8099	4.3171	3.8099	2.5262		1.5277	2.7266	4.6785	5.4075	4.6785	2.7266	1.1004	1.1004	2.1785	2.1785	2.1803
C8	2.5248	3.3579	4.5750	5.0811	4.5750	3.3579	1.5277		3.4281	5.3767	6.1339	5.3767	3.4281	2.1592	2.1592	1.0994	1.0994	1.0994
H9	2.1538	1.0921	2.1529	3.3999	3.8674	3.3894	2.7266	3.4281		2.4745	4.3009	4.9583	4.2933	3.6952	2.4663	3.0436	4.1079	4.2268
H10	3.4121	2.1532	1.0909	2.1561	3.3953	3.8662	4.6785	5.3767	2.4745		2.4882	4.3001	4.9583	5.4770	4.7343	4.9718	5.6871	6.3612
H11	3.9019	3.4024	2.1581	1.0904	2.1581	3.4024	5.4075	6.1339	4.3009	2.4882		2.4882	4.3009	5.8748	5.8748	6.0321	6.0321	7.2065
H12	3.4121	3.8662	3.3953	2.1561	1.0909	2.1532	4.6785	5.3767	4.9583	4.3001	2.4882		2.4745	4.7343	5.4770	5.6871	4.9718	6.3612
H13	2.1538	3.3894	3.8674	3.3999	2.1529	1.0921	2.7266	3.4281	4.2933	4.9583	4.3009	2.4745		2.4663	3.6952	4.1079	3.0436	4.2268
H14	2.1393	3.3689	4.5329	4.8046	4.0383	2.6685	1.1004	2.1592	3.6952	5.4770	5.8748	4.7343	2.4663		1.7635	3.0809	2.5230	2.4998
H15	2.1393	2.6685	4.0383	4.8046	4.5329	3.3689	1.1004	2.1592	2.4663	4.7343	5.8748	5.4770	3.6952	1.7635		2.5230	3.0809	2.4998
H16	2.7936	3.1763	4.3342	5.0321	4.8008	3.7869	2.1785	1.0994	3.0436	4.9718	6.0321	5.6871	4.1079	3.0809	2.5230		1.7728	1.7796
H17	2.7936	3.7869	4.8008	5.0321	4.3342	3.1763	2.1785	1.0994	4.1079	5.6871	6.0321	4.9718	3.0436	2.5230	3.0809	1.7728		1.7796
H18	3.4791	4.3108	5.5945	6.1424	5.5945	4.3108	2.1803	1.0994	4.2268	6.3612	7.2065	6.3612	4.2268	2.4998	2.4998	1.7796	1.7796

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.029	C1	C2	H9	119.297
C1	C6	C5	121.029	C1	C6	H13	119.297
C1	C7	C8	112.652	C1	C7	H14	109.337
C1	C7	H15	109.337	C2	C1	C6	118.194
C2	C1	C7	120.889	C2	C3	C4	120.152
C2	C3	H10	119.788	C3	C2	H9	119.673
C3	C4	C5	119.443	C3	C4	H11	120.278
C4	C3	H10	120.059	C4	C5	C6	120.152
C4	C5	H12	120.059	C5	C4	H11	120.278
C5	C6	H13	119.673	C6	C1	C7	120.889
C6	C5	H12	119.788	C7	C8	H16	110.987
C7	C8	H17	110.987	C7	C8	H18	111.129
C8	C7	H14	109.408	C8	C7	H15	109.408
H14	C7	H15	106.510	H16	C8	H17	107.461
H16	C8	H18	108.064	H17	C8	H18	108.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	C	0.018
3	C	0.021
4	C	0.011
5	C	0.021
6	C	0.018
7	C	0.007
8	C	-0.037
9	H	-0.030
10	H	-0.013
11	H	-0.015
12	H	-0.013
13	H	-0.030
14	H	0.022
15	H	0.022
16	H	0.034
17	H	0.034
18	H	0.029

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

	x	y	z	Total
	0.069	0.352	0.000	0.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.116	-0.047	0.000
y	-0.047	-44.690	0.000
z	0.000	0.000	-44.886

Traceless
	x	y	z
x	-7.327	-0.047	0.000
y	-0.047	3.810	0.000
z	0.000	0.000	3.517

Polar
3z²-r²	7.034
x²-y²	-7.425
xy	-0.047
xz	0.000
yz	0.000

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

	x	y	z
x	7.040	0.743	0.000
y	0.743	16.307	0.000
z	0.000	0.000	13.379

<r²> (average value of r²) Å²

<r²>	290.272
(<r²>)^1/2	17.037

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)