CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-308.879825
Energy at 298.15K	-308.890755
Nuclear repulsion energy	342.157848

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3044	16.79
2	A'	3320	3023	9.73
3	A'	3304	3008	9.51
4	A'	3214	2926	66.72
5	A'	3167	2883	26.66
6	A'	3154	2872	41.43
7	A'	1787	1627	9.60
8	A'	1653	1505	13.45
9	A'	1627	1481	2.80
10	A'	1608	1464	0.48
11	A'	1532	1395	1.76
12	A'	1479	1347	5.10
13	A'	1310	1192	0.25
14	A'	1288	1173	0.46
15	A'	1174	1069	5.68
16	A'	1121	1021	0.08
17	A'	1120	1020	2.57
18	A'	1085	988	0.02
19	A'	1031	938	1.18
20	A'	1027	935	2.11
21	A'	852	776	35.80
22	A'	822	748	12.01
23	A'	779	709	41.38
24	A'	611	556	9.81
25	A'	536	488	5.22
26	A'	337	307	0.20
27	A'	148	135	0.94
28	A"	3330	3031	42.33
29	A"	3306	3010	4.51
30	A"	3224	2935	53.42
31	A"	3191	2905	3.67
32	A"	1760	1603	1.46
33	A"	1611	1467	7.24
34	A"	1603	1459	7.08
35	A"	1476	1344	0.33
36	A"	1391	1267	0.05
37	A"	1324	1205	0.00
38	A"	1228	1118	0.17
39	A"	1165	1060	3.69
40	A"	1124	1023	0.58
41	A"	1104	1005	0.00
42	A"	952	867	0.01
43	A"	847	771	0.38
44	A"	679	618	0.02
45	A"	454	413	0.00
46	A"	381	347	0.17
47	A"	237	216	0.04
48	A"	44	40	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36429.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33165.0 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 HF/aug-cc-pVTZ

A	B	C
0.15459	0.04906	0.04078

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.482	0.000
C2	-0.231	-0.230	1.190
C3	-0.231	-1.612	1.193
C4	-0.230	-2.310	0.000
C5	-0.231	-1.612	-1.193
C6	-0.231	-0.230	-1.190
C7	-0.195	1.993	0.000
C8	1.226	2.560	0.000
H9	-0.237	0.300	2.125
H10	-0.236	-2.144	2.126
H11	-0.233	-3.383	0.000
H12	-0.236	-2.144	-2.126
H13	-0.237	0.300	-2.125
H14	-0.727	2.363	-0.869
H15	-0.727	2.363	0.869
H16	1.775	2.233	0.875
H17	1.775	2.233	-0.875
H18	1.207	3.644	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		1.3870	2.4101	2.7916	2.4101	1.3870	1.5112	2.5373	2.1325	3.3781	3.8647	3.3781	2.1325	2.1312	2.1312	2.8018	2.8018	3.4732
C2	1.3870		1.3820	2.3959	2.7547	2.3803	2.5218	3.3659	1.0746	2.1296	3.3697	3.8283	3.3570	3.3483	2.6598	3.1929	3.7897	4.3010
C3	2.4101	1.3820		1.3817	2.3856	2.7547	3.7974	4.5781	2.1273	1.0736	2.1348	3.3609	3.8292	4.5055	4.0192	4.3492	4.8054	5.5790
C4	2.7916	2.3959	1.3817		1.3817	2.3959	4.3025	5.0833	3.3653	2.1324	1.0732	2.1324	3.3653	4.7787	4.7787	5.0426	5.0426	6.1252
C5	2.4101	2.7547	2.3856	1.3817		1.3820	3.7974	4.5781	3.8292	3.3609	2.1348	1.0736	2.1273	4.0192	4.5055	4.8054	4.3492	5.5790
C6	1.3870	2.3803	2.7547	2.3959	1.3820		2.5218	3.3659	3.3570	3.8283	3.3697	2.1296	1.0746	2.6598	3.3483	3.7897	3.1929	4.3010
C7	1.5112	2.5218	3.7974	4.3025	3.7974	2.5218		1.5307	2.7169	4.6506	5.3756	4.6506	2.7169	1.0841	1.0841	2.1695	2.1695	2.1665
C8	2.5373	3.3659	4.5781	5.0833	4.5781	3.3659	1.5307		3.4302	5.3650	6.1199	5.3650	3.4302	2.1472	2.1472	1.0837	1.0837	1.0842
H9	2.1325	1.0746	2.1273	3.3653	3.8292	3.3570	2.7169	3.4302		2.4434	4.2518	4.9028	4.2495	3.6685	2.4643	3.0576	4.0973	4.2173
H10	3.3781	2.1296	1.0736	2.1324	3.3609	3.8283	4.6506	5.3650	2.4434		2.4608	4.2518	4.9028	5.4330	4.7041	4.9763	5.6751	6.3325
H11	3.8647	3.3697	2.1348	1.0732	2.1348	3.3697	5.3756	6.1199	4.2518	2.4608		2.4608	4.2518	5.8321	5.8321	6.0284	6.0284	7.1734
H12	3.3781	3.8283	3.3609	2.1324	1.0736	2.1296	4.6506	5.3650	4.9028	4.2518	2.4608		2.4434	4.7041	5.4330	5.6751	4.9763	6.3325
H13	2.1325	3.3570	3.8292	3.3653	2.1273	1.0746	2.7169	3.4302	4.2495	4.9028	4.2518	2.4434		2.4643	3.6685	4.0973	3.0576	4.2173
H14	2.1312	3.3483	4.5055	4.7787	4.0192	2.6598	1.0841	2.1472	3.6685	5.4330	5.8321	4.7041	2.4643		1.7380	3.0531	2.5058	2.4774
H15	2.1312	2.6598	4.0192	4.7787	4.5055	3.3483	1.0841	2.1472	2.4643	4.7041	5.8321	5.4330	3.6685	1.7380		2.5058	3.0531	2.4774
H16	2.8018	3.1929	4.3492	5.0426	4.8054	3.7897	2.1695	1.0837	3.0576	4.9763	6.0284	5.6751	4.0973	3.0531	2.5058		1.7506	1.7553
H17	2.8018	3.7897	4.8054	5.0426	4.3492	3.1929	2.1695	1.0837	4.0973	5.6751	6.0284	4.9763	3.0576	2.5058	3.0531	1.7506		1.7553
H18	3.4732	4.3010	5.5790	6.1252	5.5790	4.3010	2.1665	1.0842	4.2173	6.3325	7.1734	6.3325	4.2173	2.4774	2.4774	1.7553	1.7553

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.008	C1	C2	H9	119.529
C1	C6	C5	121.008	C1	C6	H13	119.529
C1	C7	C8	113.052	C1	C7	H14	109.301
C1	C7	H15	109.301	C2	C1	C6	118.204
C2	C1	C7	120.892	C2	C3	C4	120.202
C2	C3	H10	119.756	C3	C2	H9	119.462
C3	C4	C5	119.375	C3	C4	H11	120.312
C4	C3	H10	120.042	C4	C5	C6	120.202
C4	C5	H12	120.042	C5	C4	H11	120.312
C5	C6	H13	119.462	C6	C1	C7	120.892
C6	C5	H12	119.756	C7	C8	H16	111.001
C7	C8	H17	111.001	C7	C8	H18	110.734
C8	C7	H14	109.211	C8	C7	H15	109.211
H14	C7	H15	106.558	H16	C8	H17	107.739
H16	C8	H18	108.120	H17	C8	H18	108.120

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.390
2	C	-1.011
3	C	-0.454
4	C	-0.279
5	C	-0.454
6	C	-1.011
7	C	-0.441
8	C	-0.929
9	H	0.310
10	H	0.396
11	H	0.464
12	H	0.396
13	H	0.310
14	H	0.226
15	H	0.226
16	H	0.286
17	H	0.286
18	H	0.290

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

	x	y	z	Total
	0.050	0.416	0.000	0.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.863	-0.159	0.000
y	-0.159	-45.599	0.000
z	0.000	0.000	-45.486

Traceless
	x	y	z
x	-8.321	-0.159	0.000
y	-0.159	4.075	0.000
z	0.000	0.000	4.246

Polar
3z²-r²	8.492
x²-y²	-8.264
xy	-0.159
xz	0.000
yz	0.000

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

	x	y	z
x	9.714	0.697	0.000
y	0.697	16.573	0.000
z	0.000	0.000	13.902

<r²> (average value of r²) Å²

<r²>	289.250
(<r²>)^1/2	17.007

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

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

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)