CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-310.781913
Energy at 298.15K	-310.792322
Nuclear repulsion energy	339.286505

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3100	14.70
2	A'	3190	3078	5.12
3	A'	3174	3063	9.15
4	A'	3127	3017	35.44
5	A'	3044	2938	27.74
6	A'	3040	2934	34.11
7	A'	1671	1612	5.35
8	A'	1528	1475	11.93
9	A'	1478	1426	2.96
10	A'	1458	1407	1.01
11	A'	1385	1336	1.18
12	A'	1342	1295	3.34
13	A'	1230	1187	0.40
14	A'	1192	1150	0.16
15	A'	1081	1043	6.22
16	A'	1057	1020	3.16
17	A'	1013	977	0.22
18	A'	1005	969	0.06
19	A'	987	953	3.11
20	A'	924	892	1.22
21	A'	786	758	5.30
22	A'	768	741	17.88
23	A'	716	691	31.74
24	A'	563	543	6.00
25	A'	500	482	4.40
26	A'	309	298	0.16
27	A'	134	130	0.68
28	A"	3199	3087	31.53
29	A"	3176	3065	5.00
30	A"	3131	3021	25.83
31	A"	3087	2979	8.56
32	A"	1648	1590	0.66
33	A"	1481	1429	6.09
34	A"	1463	1411	8.28
35	A"	1382	1334	0.34
36	A"	1338	1292	0.35
37	A"	1259	1215	0.06
38	A"	1169	1128	0.03
39	A"	1114	1075	4.36
40	A"	1050	1013	2.69
41	A"	983	949	0.01
42	A"	858	828	0.01
43	A"	787	759	0.97
44	A"	628	606	0.06
45	A"	412	398	0.00
46	A"	355	343	0.08
47	A"	221	213	0.03
48	A"	45	43	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34347.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33145.0 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 B3PW91/cc-pVDZ

A	B	C
0.15128	0.04858	0.04030

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.494	0.000
C2	-0.235	-0.226	1.202
C3	-0.235	-1.621	1.205
C4	-0.233	-2.325	0.000
C5	-0.235	-1.621	-1.205
C6	-0.235	-0.226	-1.202
C7	-0.191	2.004	0.000
C8	1.236	2.560	0.000
H9	-0.241	0.317	2.152
H10	-0.240	-2.162	2.155
H11	-0.237	-3.417	0.000
H12	-0.240	-2.162	-2.155
H13	-0.241	0.317	-2.152
H14	-0.732	2.384	-0.883
H15	-0.732	2.384	0.883
H16	1.794	2.222	0.888
H17	1.794	2.222	-0.888
H18	1.232	3.662	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		1.4014	2.4347	2.8192	2.4347	1.4014	1.5099	2.5347	2.1594	3.4204	3.9116	3.4204	2.1594	2.1447	2.1447	2.8071	2.8071	3.4897
C2	1.4014		1.3952	2.4188	2.7824	2.4043	2.5334	3.3718	1.0939	2.1577	3.4102	3.8752	3.3978	3.3774	2.6762	3.1943	3.8044	4.3254
C3	2.4347	1.3952		1.3956	2.4104	2.7824	3.8202	4.5932	2.1566	1.0928	2.1629	3.4032	3.8763	4.5442	4.0490	4.3569	4.8232	5.6135
C4	2.8192	2.4188	1.3956		1.3956	2.4188	4.3287	5.1010	3.4071	2.1609	1.0924	2.1609	3.4071	4.8169	4.8169	5.0566	5.0566	6.1632
C5	2.4347	2.7824	2.4104	1.3956		1.3952	3.8202	4.5932	3.8763	3.4032	2.1629	1.0928	2.1566	4.0490	4.5442	4.8232	4.3569	5.6135
C6	1.4014	2.4043	2.7824	2.4188	1.3952		2.5334	3.3718	3.3978	3.8752	3.4102	2.1577	1.0939	2.6762	3.3774	3.8044	3.1943	4.3254
C7	1.5099	2.5334	3.8202	4.3287	3.8202	2.5334		1.5319	2.7350	4.6903	5.4211	4.6903	2.7350	1.1028	1.1028	2.1854	2.1854	2.1851
C8	2.5347	3.3718	4.5932	5.1010	4.5932	3.3718	1.5319		3.4418	5.3962	6.1559	5.3962	3.4418	2.1640	2.1640	1.1017	1.1017	1.1017
H9	2.1594	1.0939	2.1566	3.4071	3.8763	3.3978	2.7350	3.4418		2.4785	4.3095	4.9691	4.3041	3.7049	2.4754	3.0606	4.1245	4.2416
H10	3.4204	2.1577	1.0928	2.1609	3.4032	3.8752	4.6903	5.3962	2.4785		2.4937	4.3095	4.9691	5.4896	4.7464	4.9958	5.7107	6.3816
H11	3.9116	3.4102	2.1629	1.0924	2.1629	3.4102	5.4211	6.1559	4.3095	2.4937		2.4937	4.3095	5.8890	5.8890	6.0588	6.0588	7.2296
H12	3.4204	3.8752	3.4032	2.1609	1.0928	2.1577	4.6903	5.3962	4.9691	4.3095	2.4937		2.4785	4.7464	5.4896	5.7107	4.9958	6.3816
H13	2.1594	3.3978	3.8763	3.4071	2.1566	1.0939	2.7350	3.4418	4.3041	4.9691	4.3095	2.4785		2.4754	3.7049	4.1245	3.0606	4.2416
H14	2.1447	3.3774	4.5442	4.8169	4.0490	2.6762	1.1028	2.1640	3.7049	5.4896	5.8890	4.7464	2.4754		1.7654	3.0887	2.5308	2.5037
H15	2.1447	2.6762	4.0490	4.8169	4.5442	3.3774	1.1028	2.1640	2.4754	4.7464	5.8890	5.4896	3.7049	1.7654		2.5308	3.0887	2.5037
H16	2.8071	3.1943	4.3569	5.0566	4.8232	3.8044	2.1854	1.1017	3.0606	4.9958	6.0588	5.7107	4.1245	3.0887	2.5308		1.7760	1.7824
H17	2.8071	3.8044	4.8232	5.0566	4.3569	3.1943	2.1854	1.1017	4.1245	5.7107	6.0588	4.9958	3.0606	2.5308	3.0887	1.7760		1.7824
H18	3.4897	4.3254	5.6135	6.1632	5.6135	4.3254	2.1851	1.1017	4.2416	6.3816	7.2296	6.3816	4.2416	2.5037	2.5037	1.7824	1.7824

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.055	C1	C2	H9	119.343
C1	C6	C5	121.055	C1	C6	H13	119.343
C1	C7	C8	112.874	C1	C7	H14	109.351
C1	C7	H15	109.351	C2	C1	C6	118.142
C2	C1	C7	120.918	C2	C3	C4	120.153
C2	C3	H10	119.791	C3	C2	H9	119.601
C3	C4	C5	119.442	C3	C4	H11	120.278
C4	C3	H10	120.056	C4	C5	C6	120.153
C4	C5	H12	120.056	C5	C4	H11	120.278
C5	C6	H13	119.601	C6	C1	C7	120.918
C6	C5	H12	119.791	C7	C8	H16	111.106
C7	C8	H17	111.106	C7	C8	H18	111.085
C8	C7	H14	109.360	C8	C7	H15	109.360
H14	C7	H15	106.336	H16	C8	H17	107.418
H16	C8	H18	107.984	H17	C8	H18	107.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.001
3	C	0.006
4	C	-0.005
5	C	0.006
6	C	-0.001
7	C	-0.024
8	C	-0.075
9	H	-0.015
10	H	0.001
11	H	0.000
12	H	0.001
13	H	-0.015
14	H	0.034
15	H	0.034
16	H	0.046
17	H	0.046
18	H	0.040

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

	x	y	z	Total
	0.069	0.361	0.000	0.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.180	-0.050	0.000
y	-0.050	-44.588	0.000
z	0.000	0.000	-44.767

Traceless
	x	y	z
x	-7.502	-0.050	0.000
y	-0.050	3.885	0.000
z	0.000	0.000	3.617

Polar
3z²-r²	7.233
x²-y²	-7.592
xy	-0.050
xz	0.000
yz	0.000

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

	x	y	z
x	7.049	0.739	0.000
y	0.739	16.374	0.000
z	0.000	0.000	13.417

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)