CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-49.743325
Energy at 298.15K	-49.754150
Nuclear repulsion energy	176.668585

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3043	28.83
2	A'	3345	3022	13.73
3	A'	3329	3007	13.72
4	A'	3245	2932	87.73
5	A'	3195	2887	39.94
6	A'	3176	2870	55.34
7	A'	1777	1605	7.79
8	A'	1644	1485	9.78
9	A'	1639	1481	5.41
10	A'	1621	1464	0.17
11	A'	1544	1395	1.10
12	A'	1480	1337	8.34
13	A'	1303	1177	0.33
14	A'	1279	1156	0.54
15	A'	1172	1059	4.60
16	A'	1121	1013	0.15
17	A'	1109	1002	2.46
18	A'	1070	967	0.01
19	A'	1028	928	0.99
20	A'	1026	926	2.55
21	A'	846	764	48.64
22	A'	814	736	13.49
23	A'	771	697	36.98
24	A'	603	545	11.26
25	A'	529	478	5.40
26	A'	334	301	0.38
27	A'	146	132	1.07
28	A"	3355	3031	67.70
29	A"	3331	3010	9.03
30	A"	3258	2943	72.00
31	A"	3226	2915	6.33
32	A"	1749	1580	1.69
33	A"	1625	1468	6.61
34	A"	1590	1436	7.39
35	A"	1464	1322	0.42
36	A"	1388	1254	0.10
37	A"	1314	1187	0.00
38	A"	1219	1102	0.25
39	A"	1153	1042	3.88
40	A"	1117	1009	0.48
41	A"	1099	993	0.01
42	A"	953	861	0.00
43	A"	841	760	0.10
44	A"	669	604	0.04
45	A"	450	406	0.00
46	A"	374	338	0.11
47	A"	233	211	0.06
48	A"	42	38	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36482.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 32958.2 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 HF/CEP-121G*

A	B	C
0.15211	0.04841	0.04023

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.488	0.000
C2	-0.234	-0.230	1.200
C3	-0.234	-1.624	1.203
C4	-0.234	-2.327	0.000
C5	-0.234	-1.624	-1.203
C6	-0.234	-0.230	-1.200
C7	-0.195	2.009	0.000
C8	1.239	2.572	0.000
H9	-0.240	0.302	2.138
H10	-0.239	-2.156	2.140
H11	-0.236	-3.404	0.000
H12	-0.239	-2.156	-2.140
H13	-0.240	0.302	-2.138
H14	-0.727	2.383	-0.872
H15	-0.727	2.383	0.872
H16	1.788	2.241	0.878
H17	1.788	2.241	-0.878
H18	1.225	3.660	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		1.3980	2.4300	2.8147	2.4300	1.3980	1.5213	2.5508	2.1461	3.4013	3.8919	3.4013	2.1461	2.1440	2.1440	2.8156	2.8156	3.4903
C2	1.3980		1.3939	2.4163	2.7779	2.3998	2.5399	3.3850	1.0786	2.1435	3.3937	3.8555	3.3801	3.3705	2.6787	3.2096	3.8100	4.3238
C3	2.4300	1.3939		1.3936	2.4061	2.7779	3.8264	4.6063	2.1409	1.0776	2.1490	3.3850	3.8564	4.5386	4.0501	4.3743	4.8333	5.6114
C4	2.8147	2.4163	1.3936		1.3936	2.4163	4.3358	5.1152	3.3890	2.1466	1.0772	2.1466	3.3890	4.8152	4.8152	5.0724	5.0724	6.1617
C5	2.4300	2.7779	2.4061	1.3936		1.3939	3.8264	4.6063	3.8564	3.3850	2.1490	1.0776	2.1409	4.0501	4.5386	4.8333	4.3743	5.6114
C6	1.3980	2.3998	2.7779	2.4163	1.3939		2.5399	3.3850	3.3801	3.8555	3.3937	2.1435	1.0786	2.6787	3.3705	3.8100	3.2096	4.3238
C7	1.5213	2.5399	3.8264	4.3358	3.8264	2.5399		1.5411	2.7358	4.6825	5.4130	4.6825	2.7358	1.0876	1.0876	2.1819	2.1819	2.1776
C8	2.5508	3.3850	4.6063	5.1152	4.6063	3.3850	1.5411		3.4510	5.3958	6.1553	5.3958	3.4510	2.1590	2.1590	1.0871	1.0871	1.0881
H9	2.1461	1.0786	2.1409	3.3890	3.8564	3.3801	2.7358	3.4510		2.4585	4.2790	4.9340	4.2762	3.6913	2.4836	3.0760	4.1197	4.2412
H10	3.4013	2.1435	1.0776	2.1466	3.3850	3.8555	4.6825	5.3958	2.4585		2.4772	4.2796	4.9340	5.4691	4.7379	5.0039	5.7057	6.3673
H11	3.8919	3.3937	2.1490	1.0772	2.1490	3.3937	5.4130	6.1553	4.2790	2.4772		2.4772	4.2790	5.8729	5.8729	6.0617	6.0617	7.2133
H12	3.4013	3.8555	3.3850	2.1466	1.0776	2.1435	4.6825	5.3958	4.9340	4.2796	2.4772		2.4585	4.7379	5.4691	5.7057	5.0039	6.3673
H13	2.1461	3.3801	3.8564	3.3890	2.1409	1.0786	2.7358	3.4510	4.2762	4.9340	4.2790	2.4585		2.4836	3.6913	4.1197	3.0760	4.2412
H14	2.1440	3.3705	4.5386	4.8152	4.0501	2.6787	1.0876	2.1590	3.6913	5.4691	5.8729	4.7379	2.4836		1.7439	3.0675	2.5192	2.4897
H15	2.1440	2.6787	4.0501	4.8152	4.5386	3.3705	1.0876	2.1590	2.4836	4.7379	5.8729	5.4691	3.6913	1.7439		2.5192	3.0675	2.4897
H16	2.8156	3.2096	4.3743	5.0724	4.8333	3.8100	2.1819	1.0871	3.0760	5.0039	6.0617	5.7057	4.1197	3.0675	2.5192		1.7563	1.7608
H17	2.8156	3.8100	4.8333	5.0724	4.3743	3.2096	2.1819	1.0871	4.1197	5.7057	6.0617	5.0039	3.0760	2.5192	3.0675	1.7563		1.7608
H18	3.4903	4.3238	5.6114	6.1617	5.6114	4.3238	2.1776	1.0881	4.2412	6.3673	7.2133	6.3673	4.2412	2.4897	2.4897	1.7608	1.7608

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.003	C1	C2	H9	119.568
C1	C6	C5	121.003	C1	C6	H13	119.568
C1	C7	C8	112.798	C1	C7	H14	109.409
C1	C7	H15	109.409	C2	C1	C6	118.251
C2	C1	C7	120.868	C2	C3	C4	120.189
C2	C3	H10	119.747	C3	C2	H9	119.429
C3	C4	C5	119.365	C3	C4	H11	120.317
C4	C3	H10	120.064	C4	C5	C6	120.189
C4	C5	H12	120.064	C5	C4	H11	120.317
C5	C6	H13	119.429	C6	C1	C7	120.868
C6	C5	H12	119.747	C7	C8	H16	111.058
C7	C8	H17	111.058	C7	C8	H18	110.657
C8	C7	H14	109.218	C8	C7	H15	109.218
H14	C7	H15	106.597	H16	C8	H17	107.756
H16	C8	H18	108.092	H17	C8	H18	108.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.307
2	C	-0.375
3	C	-0.212
4	C	-0.272
5	C	-0.212
6	C	-0.375
7	C	-0.368
8	C	-0.515
9	H	0.249
10	H	0.233
11	H	0.232
12	H	0.233
13	H	0.249
14	H	0.170
15	H	0.170
16	H	0.159
17	H	0.159
18	H	0.168

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

	x	y	z	Total
	0.049	0.356	0.000	0.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.065	-0.165	0.000
y	-0.165	-44.978	0.000
z	0.000	0.000	-44.822

Traceless
	x	y	z
x	-9.165	-0.165	0.000
y	-0.165	4.465	0.000
z	0.000	0.000	4.700

Polar
3z²-r²	9.399
x²-y²	-9.087
xy	-0.165
xz	0.000
yz	0.000

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

	x	y	z
x	7.834	0.615	0.000
y	0.615	15.619	0.000
z	0.000	0.000	13.212

<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: HF/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)