CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-309.106614
Energy at 298.15K	-309.117183
Nuclear repulsion energy	340.489360

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3081	11.18
2	A'	3221	3058	4.17
3	A'	3206	3044	6.70
4	A'	3149	2990	34.30
5	A'	3080	2925	20.43
6	A'	3072	2918	25.44
7	A'	1659	1575	4.82
8	A'	1571	1492	9.71
9	A'	1560	1481	11.18
10	A'	1546	1468	6.89
11	A'	1461	1388	6.92
12	A'	1373	1304	0.70
13	A'	1253	1190	0.44
14	A'	1246	1183	0.17
15	A'	1112	1056	16.35
16	A'	1073	1019	3.18
17	A'	1048	995	0.29
18	A'	1044	991	0.14
19	A'	984	934	1.27
20	A'	951	903	2.00
21	A'	805	765	13.89
22	A'	791	751	14.80
23	A'	739	701	61.46
24	A'	584	555	9.92
25	A'	515	489	7.22
26	A'	318	302	0.20
27	A'	136	129	1.11
28	A"	3230	3067	23.47
29	A"	3207	3045	3.27
30	A"	3159	3000	22.67
31	A"	3121	2964	3.28
32	A"	1641	1559	1.24
33	A"	1564	1485	12.63
34	A"	1519	1443	9.73
35	A"	1412	1341	0.59
36	A"	1358	1290	0.00
37	A"	1302	1236	0.50
38	A"	1235	1173	0.13
39	A"	1152	1094	2.23
40	A"	1084	1030	4.09
41	A"	1014	963	0.01
42	A"	880	836	0.01
43	A"	814	773	1.90
44	A"	661	628	0.10
45	A"	424	403	0.00
46	A"	360	342	0.13
47	A"	229	218	0.02
48	A"	46	43	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35076.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 33308.8 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 mPW1PW91/3-21G*

A	B	C
0.15005	0.04935	0.04095

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	0.500	0.000
C2	-0.245	-0.213	1.203
C3	-0.245	-1.606	1.204
C4	-0.245	-2.307	0.000
C5	-0.245	-1.606	-1.204
C6	-0.245	-0.213	-1.203
C7	-0.186	2.012	0.000
C8	1.279	2.496	0.000
H9	-0.250	0.330	2.142
H10	-0.249	-2.144	2.145
H11	-0.247	-3.390	0.000
H12	-0.249	-2.144	-2.145
H13	-0.250	0.330	-2.142
H14	-0.702	2.403	-0.884
H15	-0.702	2.403	0.884
H16	1.800	2.120	0.886
H17	1.800	2.120	-0.886
H18	1.331	3.590	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		1.3979	2.4259	2.8068	2.4259	1.3979	1.5128	2.5119	2.1487	3.4048	3.8901	3.4048	2.1487	2.1470	2.1470	2.7555	2.7555	3.4693
C2	1.3979		1.3931	2.4148	2.7810	2.4050	2.5293	3.3328	1.0850	2.1492	3.3973	3.8648	3.3883	3.3768	2.6739	3.1182	3.7394	4.2887
C3	2.4259	1.3931		1.3936	2.4090	2.7810	3.8131	4.5388	2.1509	1.0837	2.1528	3.3925	3.8661	4.5429	4.0470	4.2619	4.7361	5.5618
C4	2.8068	2.4148	1.3936		1.3936	2.4148	4.3188	5.0388	3.3972	2.1511	1.0833	2.1511	3.3972	4.8134	4.8134	4.9555	4.9555	6.1038
C5	2.4259	2.7810	2.4090	1.3936		1.3931	3.8131	4.5388	3.8661	3.3925	2.1528	1.0837	2.1509	4.0470	4.5429	4.7361	4.2619	5.5618
C6	1.3979	2.4050	2.7810	2.4148	1.3931		2.5293	3.3328	3.3883	3.8648	3.3973	2.1492	1.0850	2.6739	3.3768	3.7394	3.1182	4.2887
C7	1.5128	2.5293	3.8131	4.3188	3.8131	2.5293		1.5430	2.7239	4.6771	5.4021	4.6771	2.7239	1.0960	1.0960	2.1771	2.1771	2.1894
C8	2.5119	3.3328	4.5388	5.0388	4.5388	3.3328	1.5430		3.4084	5.3356	6.0809	5.3356	3.4084	2.1716	2.1716	1.0943	1.0943	1.0952
H9	2.1487	1.0850	2.1509	3.3972	3.8661	3.3883	2.7239	3.4084		2.4743	4.2928	4.9498	4.2840	3.6956	2.4662	2.9970	4.0706	4.2090
H10	3.4048	2.1492	1.0837	2.1511	3.3925	3.8648	4.6771	5.3356	2.4743		2.4806	4.2900	4.9498	5.4822	4.7401	4.8954	5.6181	6.3230
H11	3.8901	3.3973	2.1528	1.0833	2.1528	3.3973	5.4021	6.0809	4.2928	2.4806		2.4806	4.2928	5.8774	5.8774	5.9440	5.9440	7.1564
H12	3.4048	3.8648	3.3925	2.1511	1.0837	2.1492	4.6771	5.3356	4.9498	4.2900	2.4806		2.4743	4.7401	5.4822	5.6181	4.8954	6.3230
H13	2.1487	3.3883	3.8661	3.3972	2.1509	1.0850	2.7239	3.4084	4.2840	4.9498	4.2928	2.4743		2.4662	3.6956	4.0706	2.9970	4.2090
H14	2.1470	3.3768	4.5429	4.8134	4.0470	2.6739	1.0960	2.1716	3.6956	5.4822	5.8774	4.7401	2.4662		1.7684	3.0779	2.5182	2.5154
H15	2.1470	2.6739	4.0470	4.8134	4.5429	3.3768	1.0960	2.1716	2.4662	4.7401	5.8774	5.4822	3.6956	1.7684		2.5182	3.0779	2.5154
H16	2.7555	3.1182	4.2619	4.9555	4.7361	3.7394	2.1771	1.0943	2.9970	4.8954	5.9440	5.6181	4.0706	3.0779	2.5182		1.7712	1.7795
H17	2.7555	3.7394	4.7361	4.9555	4.2619	3.1182	2.1771	1.0943	4.0706	5.6181	5.9440	4.8954	2.9970	2.5182	3.0779	1.7712		1.7795
H18	3.4693	4.2887	5.5618	6.1038	5.5618	4.2887	2.1894	1.0952	4.2090	6.3230	7.1564	6.3230	4.2090	2.5154	2.5154	1.7795	1.7795

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.737	C1	C2	H9	119.325
C1	C6	C5	120.737	C1	C6	H13	119.325
C1	C7	C8	110.572	C1	C7	H14	109.742
C1	C7	H15	109.742	C2	C1	C6	118.688
C2	C1	C7	120.628	C2	C3	C4	120.117
C2	C3	H10	119.870	C3	C2	H9	119.937
C3	C4	C5	119.603	C3	C4	H11	120.198
C4	C3	H10	120.012	C4	C5	C6	120.117
C4	C5	H12	120.012	C5	C4	H11	120.198
C5	C6	H13	119.937	C6	C1	C7	120.628
C6	C5	H12	119.870	C7	C8	H16	110.117
C7	C8	H17	110.117	C7	C8	H18	111.037
C8	C7	H14	109.588	C8	C7	H15	109.588
H14	C7	H15	107.554	H16	C8	H17	108.050
H16	C8	H18	108.725	H17	C8	H18	108.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.014
2	C	-0.217
3	C	-0.219
4	C	-0.225
5	C	-0.219
6	C	-0.217
7	C	-0.496
8	C	-0.609
9	H	0.213
10	H	0.219
11	H	0.219
12	H	0.219
13	H	0.213
14	H	0.226
15	H	0.226
16	H	0.221
17	H	0.221
18	H	0.211

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

	x	y	z	Total
	0.120	0.330	0.000	0.351
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	5.349	0.630	0.000
y	0.630	14.604	0.000
z	0.000	0.000	12.052

<r²> (average value of r²) Å²

<r²>	288.225
(<r²>)^1/2	16.977

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)