CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-308.756521
Energy at 298.15K	-308.766835
Nuclear repulsion energy	337.834684

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3118	13.07
2	A'	3122	3094	4.41
3	A'	3107	3079	7.71
4	A'	3058	3030	35.55
5	A'	2984	2957	22.88
6	A'	2982	2955	25.84
7	A'	1588	1573	4.56
8	A'	1523	1509	6.31
9	A'	1503	1489	8.86
10	A'	1492	1479	8.42
11	A'	1408	1396	5.11
12	A'	1320	1308	0.65
13	A'	1207	1196	0.24
14	A'	1203	1192	0.08
15	A'	1069	1060	16.56
16	A'	1035	1026	3.00
17	A'	1011	1002	0.27
18	A'	982	973	0.07
19	A'	952	943	1.17
20	A'	896	888	1.63
21	A'	773	766	4.70
22	A'	757	750	17.44
23	A'	705	699	57.24
24	A'	561	556	8.62
25	A'	495	490	6.95
26	A'	305	302	0.19
27	A'	130	129	1.01
28	A"	3131	3103	26.95
29	A"	3107	3079	4.11
30	A"	3067	3039	23.34
31	A"	3025	2997	4.25
32	A"	1572	1558	0.98
33	A"	1515	1502	11.63
34	A"	1463	1450	8.24
35	A"	1361	1349	0.67
36	A"	1327	1315	0.00
37	A"	1261	1250	0.51
38	A"	1195	1184	0.09
39	A"	1113	1103	2.00
40	A"	1046	1036	4.04
41	A"	953	944	0.01
42	A"	833	825	0.02
43	A"	786	779	1.73
44	A"	637	631	0.09
45	A"	405	402	0.00
46	A"	348	345	0.11
47	A"	224	222	0.02
48	A"	42	42	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33862.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33554.2 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/3-21G

A	B	C
0.14762	0.04863	0.04034

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.249	0.505	0.000
C2	-0.248	-0.214	1.213
C3	-0.248	-1.618	1.214
C4	-0.247	-2.324	0.000
C5	-0.248	-1.618	-1.214
C6	-0.248	-0.214	-1.213
C7	-0.186	2.026	0.000
C8	1.289	2.514	0.000
H9	-0.252	0.335	2.160
H10	-0.252	-2.161	2.163
H11	-0.250	-3.417	0.000
H12	-0.252	-2.161	-2.163
H13	-0.252	0.335	-2.160
H14	-0.706	2.420	-0.893
H15	-0.706	2.420	0.893
H16	1.814	2.133	0.893
H17	1.814	2.133	-0.893
H18	1.340	3.617	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		1.4097	2.4460	2.8296	2.4460	1.4097	1.5219	2.5292	2.1665	3.4337	3.9225	3.4337	2.1665	2.1619	2.1619	2.7750	2.7750	3.4940
C2	1.4097		1.4042	2.4341	2.8040	2.4252	2.5476	3.3569	1.0948	2.1673	3.4254	3.8973	3.4168	3.4031	2.6927	3.1397	3.7670	4.3205
C3	2.4460	1.4042		1.4050	2.4290	2.8040	3.8414	4.5722	2.1698	1.0934	2.1709	3.4211	3.8988	4.5780	4.0769	4.2920	4.7709	5.6037
C4	2.8296	2.4341	1.4050		1.4050	2.4341	4.3506	5.0758	3.4260	2.1693	1.0930	2.1693	3.4260	4.8497	4.8497	4.9911	4.9911	6.1497
C5	2.4460	2.8040	2.4290	1.4050		1.4042	3.8414	4.5722	3.8988	3.4211	2.1709	1.0934	2.1698	4.0769	4.5780	4.7709	4.2920	5.6037
C6	1.4097	2.4252	2.8040	2.4341	1.4042		2.5476	3.3569	3.4168	3.8973	3.4254	2.1673	1.0948	2.6927	3.4031	3.7670	3.1397	4.3205
C7	1.5219	2.5476	3.8414	4.3506	3.8414	2.5476		1.5533	2.7437	4.7135	5.4436	4.7135	2.7437	1.1059	1.1059	2.1927	2.1927	2.2049
C8	2.5292	3.3569	4.5722	5.0758	4.5722	3.3569	1.5533		3.4331	5.3767	6.1273	5.3767	3.4331	2.1873	2.1873	1.1038	1.1038	1.1046
H9	2.1665	1.0948	2.1698	3.4260	3.8988	3.4168	2.7437	3.4331		2.4965	4.3296	4.9921	4.3197	3.7245	2.4818	3.0175	4.1016	4.2395
H10	3.4337	2.1673	1.0934	2.1693	3.4211	3.8973	4.7135	5.3767	2.4965		2.5013	4.3263	4.9921	5.5261	4.7762	4.9317	5.6614	6.3723
H11	3.9225	3.4254	2.1709	1.0930	2.1709	3.4254	5.4436	6.1273	4.3296	2.5013		2.5013	4.3296	5.9231	5.9231	5.9886	5.9886	7.2119
H12	3.4337	3.8973	3.4211	2.1693	1.0934	2.1673	4.7135	5.3767	4.9921	4.3263	2.5013		2.4965	4.7762	5.5261	5.6614	4.9317	6.3723
H13	2.1665	3.4168	3.8988	3.4260	2.1698	1.0948	2.7437	3.4331	4.3197	4.9921	4.3296	2.4965		2.4818	3.7245	4.1016	3.0175	4.2395
H14	2.1619	3.4031	4.5780	4.8497	4.0769	2.6927	1.1059	2.1873	3.7245	5.5261	5.9231	4.7762	2.4818		1.7855	3.1017	2.5359	2.5331
H15	2.1619	2.6927	4.0769	4.8497	4.5780	3.4031	1.1059	2.1873	2.4818	4.7762	5.9231	5.5261	3.7245	1.7855		2.5359	3.1017	2.5331
H16	2.7750	3.1397	4.2920	4.9911	4.7709	3.7670	2.1927	1.1038	3.0175	4.9317	5.9886	5.6614	4.1016	3.1017	2.5359		1.7867	1.7957
H17	2.7750	3.7670	4.7709	4.9911	4.2920	3.1397	2.1927	1.1038	4.1016	5.6614	5.9886	4.9317	3.0175	2.5359	3.1017	1.7867		1.7957
H18	3.4940	4.3205	5.6037	6.1497	5.6037	4.3205	2.2049	1.1046	4.2395	6.3723	7.2119	6.3723	4.2395	2.5331	2.5331	1.7957	1.7957

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.743	C1	C2	H9	119.246
C1	C6	C5	120.743	C1	C6	H13	119.246
C1	C7	C8	110.657	C1	C7	H14	109.696
C1	C7	H15	109.696	C2	C1	C6	118.669
C2	C1	C7	120.635	C2	C3	C4	120.107
C2	C3	H10	119.887	C3	C2	H9	120.010
C3	C4	C5	119.631	C3	C4	H11	120.184
C4	C3	H10	120.006	C4	C5	C6	120.107
C4	C5	H12	120.006	C5	C4	H11	120.184
C5	C6	H13	120.010	C6	C1	C7	120.635
C6	C5	H12	119.887	C7	C8	H16	110.071
C7	C8	H17	110.071	C7	C8	H18	110.980
C8	C7	H14	109.535	C8	C7	H15	109.535
H14	C7	H15	107.666	H16	C8	H17	108.060
H16	C8	H18	108.796	H17	C8	H18	108.796

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.038
2	C	-0.197
3	C	-0.197
4	C	-0.200
5	C	-0.197
6	C	-0.197
7	C	-0.477
8	C	-0.579
9	H	0.188
10	H	0.195
11	H	0.194
12	H	0.195
13	H	0.188
14	H	0.212
15	H	0.212
16	H	0.210
17	H	0.210
18	H	0.200

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

	x	y	z	Total
	0.123	0.342	0.000	0.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.091	0.088	0.000
y	0.088	-44.030	0.000
z	0.000	0.000	-44.174

Traceless
	x	y	z
x	-8.988	0.088	0.000
y	0.088	4.602	0.000
z	0.000	0.000	4.386

Polar
3z²-r²	8.773
x²-y²	-9.060
xy	0.088
xz	0.000
yz	0.000

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

	x	y	z
x	5.516	0.710	0.000
y	0.710	15.248	0.000
z	0.000	0.000	12.412

<r²> (average value of r²) Å²

<r²>	292.294
(<r²>)^1/2	17.097

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)