CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-310.894753
Energy at 298.15K	-310.905182
Nuclear repulsion energy	338.627496

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3102	17.22
2	A'	3175	3080	6.35
3	A'	3160	3065	10.25
4	A'	3102	3009	42.06
5	A'	3029	2938	26.91
6	A'	3027	2936	36.62
7	A'	1657	1607	4.94
8	A'	1526	1480	10.61
9	A'	1481	1437	2.20
10	A'	1460	1416	0.75
11	A'	1390	1348	0.89
12	A'	1343	1303	4.25
13	A'	1226	1189	0.45
14	A'	1192	1156	0.16
15	A'	1077	1045	5.70
16	A'	1052	1020	2.94
17	A'	1014	984	0.21
18	A'	1007	977	0.07
19	A'	978	949	1.84
20	A'	927	899	1.11
21	A'	785	762	6.62
22	A'	768	745	14.67
23	A'	717	696	26.71
24	A'	565	548	5.11
25	A'	501	486	3.75
26	A'	311	302	0.17
27	A'	135	131	0.56
28	A"	3184	3089	37.27
29	A"	3162	3067	5.57
30	A"	3106	3013	31.55
31	A"	3065	2973	9.24
32	A"	1635	1586	0.65
33	A"	1480	1436	5.63
34	A"	1464	1420	7.18
35	A"	1360	1319	0.31
36	A"	1345	1304	0.46
37	A"	1262	1224	0.05
38	A"	1169	1134	0.06
39	A"	1113	1080	3.37
40	A"	1050	1019	2.35
41	A"	984	954	0.01
42	A"	860	835	0.01
43	A"	790	766	0.70
44	A"	633	614	0.05
45	A"	416	403	0.00
46	A"	358	347	0.07
47	A"	223	216	0.02
48	A"	45	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34252.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33225.3 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 B3LYP/cc-pVDZ

A	B	C
0.15080	0.04834	0.04010

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

Geometric Data calculated at B3LYP/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	-0.228	1.204
C3	-0.235	-1.625	1.207
C4	-0.234	-2.330	0.000
C5	-0.235	-1.625	-1.207
C6	-0.235	-0.228	-1.204
C7	-0.192	2.008	0.000
C8	1.239	2.569	0.000
H9	-0.241	0.315	2.154
H10	-0.240	-2.166	2.157
H11	-0.237	-3.422	0.000
H12	-0.240	-2.166	-2.157
H13	-0.241	0.315	-2.154
H14	-0.732	2.388	-0.884
H15	-0.732	2.388	0.884
H16	1.797	2.232	0.889
H17	1.797	2.232	-0.889
H18	1.232	3.672	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		1.4037	2.4387	2.8236	2.4387	1.4037	1.5146	2.5448	2.1615	3.4244	3.9160	3.4244	2.1615	2.1494	2.1494	2.8169	2.8169	3.4994
C2	1.4037		1.3976	2.4229	2.7873	2.4086	2.5394	3.3831	1.0939	2.1600	3.4142	3.8801	3.4019	3.3839	2.6821	3.2060	3.8158	4.3365
C3	2.4387	1.3976		1.3980	2.4147	2.7873	3.8285	4.6069	2.1589	1.0928	2.1651	3.4075	3.8812	4.5529	4.0572	4.3713	4.8374	5.6271
C4	2.8236	2.4229	1.3980		1.3980	2.4229	4.3378	5.1159	3.4112	2.1631	1.0924	2.1631	3.4112	4.8262	4.8262	5.0721	5.0721	6.1779
C5	2.4387	2.7873	2.4147	1.3980		1.3976	3.8285	4.6069	3.8812	3.4075	2.1651	1.0928	2.1589	4.0572	4.5529	4.8374	4.3713	5.6271
C6	1.4037	2.4086	2.7873	2.4229	1.3976		2.5394	3.3831	3.4019	3.8801	3.4142	2.1600	1.0939	2.6821	3.3839	3.8158	3.2060	4.3365
C7	1.5146	2.5394	3.8285	4.3378	3.8285	2.5394		1.5379	2.7399	4.6984	5.4302	4.6984	2.7399	1.1032	1.1032	2.1908	2.1908	2.1902
C8	2.5448	3.3831	4.6069	5.1159	4.6069	3.3831	1.5379		3.4515	5.4097	6.1708	5.4097	3.4515	2.1680	2.1680	1.1024	1.1024	1.1024
H9	2.1615	1.0939	2.1589	3.4112	3.8812	3.4019	2.7399	3.4515		2.4812	4.3138	4.9740	4.3082	3.7105	2.4806	3.0708	4.1339	4.2515
H10	3.4244	2.1600	1.0928	2.1631	3.4075	3.8801	4.6984	5.4097	2.4812		2.4961	4.3138	4.9740	5.4983	4.7546	5.0102	5.7246	6.3951
H11	3.9160	3.4142	2.1651	1.0924	2.1651	3.4142	5.4302	6.1708	4.3138	2.4961		2.4961	4.3138	5.8984	5.8984	6.0746	6.0746	7.2445
H12	3.4244	3.8801	3.4075	2.1631	1.0928	2.1600	4.6984	5.4097	4.9740	4.3138	2.4961		2.4812	4.7546	5.4983	5.7246	5.0102	6.3951
H13	2.1615	3.4019	3.8812	3.4112	2.1589	1.0939	2.7399	3.4515	4.3082	4.9740	4.3138	2.4812		2.4806	3.7105	4.1339	3.0708	4.2515
H14	2.1494	3.3839	4.5529	4.8262	4.0572	2.6821	1.1032	2.1680	3.7105	5.4983	5.8984	4.7546	2.4806		1.7675	3.0927	2.5343	2.5069
H15	2.1494	2.6821	4.0572	4.8262	4.5529	3.3839	1.1032	2.1680	2.4806	4.7546	5.8984	5.4983	3.7105	1.7675		2.5343	3.0927	2.5069
H16	2.8169	3.2060	4.3713	5.0721	4.8374	3.8158	2.1908	1.1024	3.0708	5.0102	6.0746	5.7246	4.1339	3.0927	2.5343		1.7778	1.7840
H17	2.8169	3.8158	4.8374	5.0721	4.3713	3.2060	2.1908	1.1024	4.1339	5.7246	6.0746	5.0102	3.0708	2.5343	3.0927	1.7778		1.7840
H18	3.4994	4.3365	5.6271	6.1779	5.6271	4.3365	2.1902	1.1024	4.2515	6.3951	7.2445	6.3951	4.2515	2.5069	2.5069	1.7840	1.7840

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.042	C1	C2	H9	119.342
C1	C6	C5	121.042	C1	C6	H13	119.342
C1	C7	C8	112.957	C1	C7	H14	109.379
C1	C7	H15	109.379	C2	C1	C6	118.167
C2	C1	C7	120.906	C2	C3	C4	120.149
C2	C3	H10	119.793	C3	C2	H9	119.616
C3	C4	C5	119.452	C3	C4	H11	120.274
C4	C3	H10	120.057	C4	C5	C6	120.149
C4	C5	H12	120.057	C5	C4	H11	120.274
C5	C6	H13	119.616	C6	C1	C7	120.906
C6	C5	H12	119.793	C7	C8	H16	111.072
C7	C8	H17	111.072	C7	C8	H18	111.025
C8	C7	H14	109.230	C8	C7	H15	109.230
H14	C7	H15	106.456	H16	C8	H17	107.473
H16	C8	H18	108.024	H17	C8	H18	108.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	0.022
3	C	0.040
4	C	0.028
5	C	0.040
6	C	0.022
7	C	0.031
8	C	-0.010
9	H	-0.048
10	H	-0.032
11	H	-0.033
12	H	-0.032
13	H	-0.048
14	H	0.006
15	H	0.006
16	H	0.022
17	H	0.022
18	H	0.015

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

	x	y	z	Total
	0.050	0.328	0.000	0.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.331	-0.081	0.000
y	-0.081	-45.372	0.000
z	0.000	0.000	-45.511

Traceless
	x	y	z
x	-6.889	-0.081	0.000
y	-0.081	3.549	0.000
z	0.000	0.000	3.340

Polar
3z²-r²	6.681
x²-y²	-6.958
xy	-0.081
xz	0.000
yz	0.000

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

	x	y	z
x	7.048	0.751	0.000
y	0.751	16.495	0.000
z	0.000	0.000	13.517

<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: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)