CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-310.557464
Energy at 298.15K	-310.567667
Nuclear repulsion energy	339.156320

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3099	16.81
2	A'	3099	3078	4.17
3	A'	3083	3062	10.57
4	A'	3037	3016	38.42
5	A'	2966	2946	34.55
6	A'	2962	2942	24.46
7	A'	1602	1591	5.73
8	A'	1484	1474	12.31
9	A'	1455	1445	3.11
10	A'	1434	1425	1.25
11	A'	1352	1343	2.44
12	A'	1298	1290	1.11
13	A'	1195	1187	0.27
14	A'	1166	1158	0.19
15	A'	1047	1040	7.37
16	A'	1028	1021	3.49
17	A'	993	986	0.10
18	A'	962	955	0.14
19	A'	953	947	2.57
20	A'	891	884	1.56
21	A'	764	759	4.13
22	A'	745	740	18.94
23	A'	694	689	39.87
24	A'	547	544	6.92
25	A'	486	482	5.06
26	A'	299	297	0.14
27	A'	129	129	0.68
28	A"	3108	3086	33.75
29	A"	3084	3063	7.24
30	A"	3041	3020	28.35
31	A"	2997	2976	7.47
32	A"	1583	1572	0.59
33	A"	1443	1433	13.59
34	A"	1442	1432	0.57
35	A"	1345	1336	0.29
36	A"	1314	1305	0.36
37	A"	1231	1222	0.01
38	A"	1146	1138	0.03
39	A"	1088	1080	3.97
40	A"	1022	1015	2.48
41	A"	940	934	0.00
42	A"	826	820	0.03
43	A"	765	759	0.83
44	A"	615	611	0.05
45	A"	398	395	0.00
46	A"	341	339	0.10
47	A"	210	209	0.01
48	A"	40	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33385.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33155.2 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/cc-pVTZ

A	B	C
0.15100	0.04854	0.04027

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.495	0.000
C2	-0.236	-0.226	1.203
C3	-0.236	-1.622	1.206
C4	-0.235	-2.325	0.000
C5	-0.236	-1.622	-1.206
C6	-0.236	-0.226	-1.203
C7	-0.191	2.005	0.000
C8	1.242	2.559	0.000
H9	-0.243	0.318	2.151
H10	-0.242	-2.162	2.154
H11	-0.238	-3.416	0.000
H12	-0.242	-2.162	-2.154
H13	-0.243	0.318	-2.151
H14	-0.728	2.386	-0.883
H15	-0.728	2.386	0.883
H16	1.795	2.219	0.887
H17	1.795	2.219	-0.887
H18	1.241	3.659	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		1.4022	2.4361	2.8202	2.4361	1.4022	1.5107	2.5380	2.1583	3.4205	3.9109	3.4205	2.1583	2.1444	2.1444	2.8065	2.8065	3.4907
C2	1.4022		1.3960	2.4199	2.7845	2.4059	2.5346	3.3746	1.0927	2.1575	3.4097	3.8756	3.3977	3.3780	2.6765	3.1939	3.8036	4.3261
C3	2.4361	1.3960		1.3965	2.4125	2.7845	3.8222	4.5957	2.1573	1.0912	2.1622	3.4037	3.8772	4.5458	4.0504	4.3563	4.8223	5.6140
C4	2.8202	2.4199	1.3965		1.3965	2.4199	4.3305	5.1031	3.4078	2.1604	1.0908	2.1604	3.4078	4.8183	4.8183	5.0553	5.0553	6.1632
C5	2.4361	2.7845	2.4125	1.3965		1.3960	3.8222	4.5957	3.8772	3.4037	2.1622	1.0912	2.1573	4.0504	4.5458	4.8223	4.3563	5.6140
C6	1.4022	2.4059	2.7845	2.4199	1.3960		2.5346	3.3746	3.3977	3.8756	3.4097	2.1575	1.0927	2.6765	3.3780	3.8036	3.1939	4.3261
C7	1.5107	2.5346	3.8222	4.3305	3.8222	2.5346		1.5370	2.7342	4.6912	5.4212	4.6912	2.7342	1.1010	1.1010	2.1860	2.1860	2.1877
C8	2.5380	3.3746	4.5957	5.1031	4.5957	3.3746	1.5370		3.4434	5.3977	6.1562	5.3977	3.4434	2.1660	2.1660	1.0991	1.0991	1.0993
H9	2.1583	1.0927	2.1573	3.4078	3.8772	3.3977	2.7342	3.4434		2.4799	4.3091	4.9683	4.3019	3.7033	2.4738	3.0606	4.1225	4.2414
H10	3.4205	2.1575	1.0912	2.1604	3.4037	3.8756	4.6912	5.3977	2.4799		2.4926	4.3085	4.9683	5.4901	4.7471	4.9950	5.7087	6.3812
H11	3.9109	3.4097	2.1622	1.0908	2.1622	3.4097	5.4212	6.1562	4.3091	2.4926		2.4926	4.3091	5.8889	5.8889	6.0559	6.0559	7.2277
H12	3.4205	3.8756	3.4037	2.1604	1.0912	2.1575	4.6912	5.3977	4.9683	4.3085	2.4926		2.4799	4.7471	5.4901	5.7087	4.9950	6.3812
H13	2.1583	3.3977	3.8772	3.4078	2.1573	1.0927	2.7342	3.4434	4.3019	4.9683	4.3091	2.4799		2.4738	3.7033	4.1225	3.0606	4.2414
H14	2.1444	3.3780	4.5458	4.8183	4.0504	2.6765	1.1010	2.1660	3.7033	5.4901	5.8889	4.7471	2.4738		1.7654	3.0865	2.5290	2.5053
H15	2.1444	2.6765	4.0504	4.8183	4.5458	3.3780	1.1010	2.1660	2.4738	4.7471	5.8889	5.4901	3.7033	1.7654		2.5290	3.0865	2.5053
H16	2.8065	3.1939	4.3563	5.0553	4.8223	3.8036	2.1860	1.0991	3.0606	4.9950	6.0559	5.7087	4.1225	3.0865	2.5290		1.7731	1.7795
H17	2.8065	3.8036	4.8223	5.0553	4.3563	3.1939	2.1860	1.0991	4.1225	5.7087	6.0559	4.9950	3.0606	2.5290	3.0865	1.7731		1.7795
H18	3.4907	4.3261	5.6140	6.1632	5.6140	4.3261	2.1877	1.0993	4.2414	6.3812	7.2277	6.3812	4.2414	2.5053	2.5053	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	121.053	C1	C2	H9	119.260
C1	C6	C5	121.053	C1	C6	H13	119.260
C1	C7	C8	112.767	C1	C7	H14	109.381
C1	C7	H15	109.381	C2	C1	C6	118.164
C2	C1	C7	120.907	C2	C3	C4	120.123
C2	C3	H10	119.821	C3	C2	H9	119.686
C3	C4	C5	119.484	C3	C4	H11	120.257
C4	C3	H10	120.056	C4	C5	C6	120.123
C4	C5	H12	120.056	C5	C4	H11	120.257
C5	C6	H13	119.686	C6	C1	C7	120.907
C6	C5	H12	119.821	C7	C8	H16	110.954
C7	C8	H17	110.954	C7	C8	H18	111.074
C8	C7	H14	109.269	C8	C7	H15	109.269
H14	C7	H15	106.584	H16	C8	H17	107.539
H16	C8	H18	108.089	H17	C8	H18	108.089

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.101
2	C	-0.127
3	C	-0.099
4	C	-0.108
5	C	-0.099
6	C	-0.127
7	C	-0.170
8	C	-0.275
9	H	0.085
10	H	0.096
11	H	0.097
12	H	0.096
13	H	0.085
14	H	0.081
15	H	0.081
16	H	0.097
17	H	0.097
18	H	0.093

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

	x	y	z	Total
	0.051	0.368	0.000	0.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.755	-0.088	0.000
y	-0.088	-45.465	0.000
z	0.000	0.000	-45.572

Traceless
	x	y	z
x	-7.236	-0.088	0.000
y	-0.088	3.699	0.000
z	0.000	0.000	3.537

Polar
3z²-r²	7.075
x²-y²	-7.290
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	8.752	0.902	0.000
y	0.902	17.782	0.000
z	0.000	0.000	14.383

<r²> (average value of r²) Å²

<r²>	292.574
(<r²>)^1/2	17.105

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)