CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.782317
Energy at 298.15K	-310.792568
HF Energy	-310.782317
Nuclear repulsion energy	339.805338

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3090	20.61
2	A'	3116	3068	6.28
3	A'	3100	3053	12.53
4	A'	3046	2999	49.24
5	A'	2977	2932	37.96
6	A'	2976	2930	35.05
7	A'	1606	1581	6.89
8	A'	1497	1474	10.01
9	A'	1478	1456	2.33
10	A'	1459	1437	0.76
11	A'	1376	1355	2.02
12	A'	1318	1298	1.55
13	A'	1202	1184	0.48
14	A'	1179	1161	0.23
15	A'	1058	1041	7.37
16	A'	1032	1016	3.84
17	A'	1004	988	0.01
18	A'	975	960	0.06
19	A'	950	936	1.51
20	A'	897	883	1.44
21	A'	770	758	3.24
22	A'	750	738	21.03
23	A'	698	687	43.47
24	A'	554	545	7.36
25	A'	491	484	5.88
26	A'	304	299	0.12
27	A'	127	125	0.76
28	A"	3125	3077	43.61
29	A"	3101	3054	8.40
30	A"	3051	3004	36.37
31	A"	3011	2965	8.06
32	A"	1586	1562	0.44
33	A"	1466	1443	8.40
34	A"	1454	1432	3.74
35	A"	1339	1319	0.29
36	A"	1334	1313	0.28
37	A"	1247	1228	0.00
38	A"	1158	1141	0.04
39	A"	1099	1082	3.15
40	A"	1035	1019	2.71
41	A"	956	942	0.01
42	A"	832	819	0.01
43	A"	778	766	0.54
44	A"	625	615	0.03
45	A"	402	395	0.00
46	A"	348	343	0.13
47	A"	212	209	0.02
48	A"	29	28	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33631.2 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33116.6 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 B97D3/aug-cc-pVTZ

A	B	C
0.15074	0.04886	0.04055

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.498	0.000
C2	-0.241	-0.220	1.202
C3	-0.241	-1.615	1.206
C4	-0.240	-2.318	0.000
C5	-0.241	-1.615	-1.206
C6	-0.241	-0.220	-1.202
C7	-0.186	2.006	0.000
C8	1.259	2.534	0.000
H9	-0.245	0.322	2.146
H10	-0.245	-2.154	2.149
H11	-0.243	-3.404	0.000
H12	-0.245	-2.154	-2.149
H13	-0.245	0.322	-2.146
H14	-0.713	2.392	-0.880
H15	-0.713	2.392	0.880
H16	1.800	2.180	0.884
H17	1.800	2.180	-0.884
H18	1.279	3.629	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		1.4004	2.4329	2.8162	2.4329	1.4004	1.5094	2.5287	2.1527	3.4134	3.9023	3.4134	2.1527	2.1416	2.1416	2.7884	2.7884	3.4806
C2	1.4004		1.3950	2.4181	2.7828	2.4045	2.5311	3.3585	1.0878	2.1530	3.4035	3.8693	3.3913	3.3741	2.6745	3.1665	3.7785	4.3097
C3	2.4329	1.3950		1.3956	2.4113	2.7828	3.8174	4.5736	2.1527	1.0865	2.1574	3.3979	3.8705	4.5425	4.0485	4.3211	4.7890	5.5917
C4	2.8162	2.4181	1.3956		1.3956	2.4181	4.3249	5.0784	3.4017	2.1556	1.0861	2.1556	3.4017	4.8154	4.8154	5.0176	5.0176	6.1383
C5	2.4329	2.7828	2.4113	1.3956		1.3950	3.8174	4.5736	3.8705	3.3979	2.1574	1.0865	2.1527	4.0485	4.5425	4.7890	4.3211	5.5917
C6	1.4004	2.4045	2.7828	2.4181	1.3950		2.5311	3.3585	3.3913	3.8693	3.4035	2.1530	1.0878	2.6745	3.3741	3.7785	3.1665	4.3097
C7	1.5094	2.5311	3.8174	4.3249	3.8174	2.5311		1.5377	2.7286	4.6829	5.4110	4.6829	2.7286	1.0963	1.0963	2.1800	2.1800	2.1861
C8	2.5287	3.3585	4.5736	5.0784	4.5736	3.3585	1.5377		3.4290	5.3718	6.1252	5.3718	3.4290	2.1642	2.1642	1.0949	1.0949	1.0953
H9	2.1527	1.0878	2.1527	3.4017	3.8705	3.3913	2.7286	3.4290		2.4752	4.2994	4.9571	4.2910	3.6962	2.4718	3.0373	4.1000	4.2267
H10	3.4134	2.1530	1.0865	2.1556	3.3979	3.8693	4.6829	5.3718	2.4752		2.4867	4.2987	4.9571	5.4830	4.7431	4.9564	5.6713	6.3549
H11	3.9023	3.4035	2.1574	1.0861	2.1574	3.4035	5.4110	6.1252	4.2994	2.4867		2.4867	4.2994	5.8819	5.8819	6.0116	6.0116	7.1962
H12	3.4134	3.8693	3.3979	2.1556	1.0865	2.1530	4.6829	5.3718	4.9571	4.2987	2.4867		2.4752	4.7431	5.4830	5.6713	4.9564	6.3549
H13	2.1527	3.3913	3.8705	3.4017	2.1527	1.0878	2.7286	3.4290	4.2910	4.9571	4.2994	2.4752		2.4718	3.6962	4.1000	3.0373	4.2267
H14	2.1416	3.3741	4.5425	4.8154	4.0485	2.6745	1.0963	2.1642	3.6962	5.4830	5.8819	4.7431	2.4718		1.7600	3.0776	2.5220	2.5049
H15	2.1416	2.6745	4.0485	4.8154	4.5425	3.3741	1.0963	2.1642	2.4718	4.7431	5.8819	5.4830	3.6962	1.7600		2.5220	3.0776	2.5049
H16	2.7884	3.1665	4.3211	5.0176	4.7890	3.7785	2.1800	1.0949	3.0373	4.9564	6.0116	5.6713	4.1000	3.0776	2.5220		1.7676	1.7752
H17	2.7884	3.7785	4.7890	5.0176	4.3211	3.1665	2.1800	1.0949	4.1000	5.6713	6.0116	4.9564	3.0373	2.5220	3.0776	1.7676		1.7752
H18	3.4806	4.3097	5.5917	6.1383	5.5917	4.3097	2.1861	1.0953	4.2267	6.3549	7.1962	6.3549	4.2267	2.5049	2.5049	1.7752	1.7752

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.992	C1	C2	H9	119.277
C1	C6	C5	120.992	C1	C6	H13	119.277
C1	C7	C8	112.168	C1	C7	H14	109.523
C1	C7	H15	109.523	C2	C1	C6	118.295
C2	C1	C7	120.830	C2	C3	C4	120.107
C2	C3	H10	119.849	C3	C2	H9	119.731
C3	C4	C5	119.507	C3	C4	H11	120.246
C4	C3	H10	120.044	C4	C5	C6	120.107
C4	C5	H12	120.044	C5	C4	H11	120.246
C5	C6	H13	119.731	C6	C1	C7	120.830
C6	C5	H12	119.849	C7	C8	H16	110.681
C7	C8	H17	110.681	C7	C8	H18	111.138
C8	C7	H14	109.353	C8	C7	H15	109.353
H14	C7	H15	106.772	H16	C8	H17	107.637
H16	C8	H18	108.293	H17	C8	H18	108.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.989
2	C	-0.773
3	C	-0.445
4	C	-0.107
5	C	-0.445
6	C	-0.773
7	C	0.090
8	C	-0.549
9	H	0.256
10	H	0.306
11	H	0.362
12	H	0.306
13	H	0.256
14	H	0.051
15	H	0.051
16	H	0.164
17	H	0.164
18	H	0.099

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

	x	y	z	Total
	0.067	0.419	0.000	0.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.882	-0.119	0.000
y	-0.119	-45.815	0.000
z	0.000	0.000	-45.836

Traceless
	x	y	z
x	-7.056	-0.119	0.000
y	-0.119	3.543	0.000
z	0.000	0.000	3.513

Polar
3z²-r²	7.026
x²-y²	-7.066
xy	-0.119
xz	0.000
yz	0.000

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

	x	y	z
x	10.283	0.921	0.000
y	0.921	18.373	0.000
z	0.000	0.000	15.019

<r²> (average value of r²) Å²

<r²>	291.163
(<r²>)^1/2	17.063

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)