CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.911845
Energy at 298.15K	-310.922240
Nuclear repulsion energy	338.721866

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3102	14.86
2	A'	3175	3081	5.33
3	A'	3161	3067	9.73
4	A'	3102	3010	44.77
5	A'	3035	2945	30.44
6	A'	3029	2939	33.41
7	A'	1647	1598	7.11
8	A'	1515	1470	10.54
9	A'	1482	1439	3.17
10	A'	1463	1420	0.65
11	A'	1384	1343	2.44
12	A'	1340	1300	2.05
13	A'	1220	1184	0.24
14	A'	1194	1158	0.23
15	A'	1075	1043	5.68
16	A'	1048	1017	3.94
17	A'	1009	979	0.07
18	A'	997	967	0.02
19	A'	973	944	2.04
20	A'	912	885	1.33
21	A'	782	758	5.66
22	A'	761	738	20.47
23	A'	711	690	46.15
24	A'	563	547	8.39
25	A'	499	485	5.52
26	A'	310	301	0.15
27	A'	135	131	0.76
28	A"	3183	3089	33.29
29	A"	3162	3068	5.70
30	A"	3107	3015	34.32
31	A"	3070	2980	6.82
32	A"	1624	1576	0.51
33	A"	1470	1427	8.12
34	A"	1469	1426	5.02
35	A"	1353	1313	0.23
36	A"	1342	1303	0.22
37	A"	1258	1221	0.00
38	A"	1170	1136	0.03
39	A"	1113	1080	3.84
40	A"	1050	1019	2.50
41	A"	976	947	0.00
42	A"	845	820	0.01
43	A"	782	758	0.51
44	A"	631	612	0.03
45	A"	413	401	0.00
46	A"	355	344	0.14
47	A"	214	207	0.02
48	A"	43	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34173.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 33161.6 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 B3LYP/aug-cc-pVDZ

A	B	C
0.15079	0.04836	0.04012

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.494	0.000
C2	-0.236	-0.227	1.204
C3	-0.236	-1.625	1.208
C4	-0.235	-2.330	0.000
C5	-0.236	-1.625	-1.208
C6	-0.236	-0.227	-1.204
C7	-0.191	2.008	0.000
C8	1.243	2.567	0.000
H9	-0.242	0.314	2.153
H10	-0.242	-2.165	2.155
H11	-0.238	-3.420	0.000
H12	-0.242	-2.165	-2.155
H13	-0.242	0.314	-2.153
H14	-0.727	2.388	-0.883
H15	-0.727	2.388	0.883
H16	1.796	2.229	0.887
H17	1.796	2.229	-0.887
H18	1.234	3.666	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		1.4036	2.4391	2.8242	2.4391	1.4036	1.5144	2.5445	2.1605	3.4232	3.9147	3.4232	2.1605	2.1466	2.1466	2.8128	2.8128	3.4949
C2	1.4036		1.3983	2.4237	2.7879	2.4086	2.5390	3.3825	1.0918	2.1593	3.4133	3.8788	3.4005	3.3810	2.6794	3.2026	3.8120	4.3320
C3	2.4391	1.3983		1.3984	2.4152	2.7879	3.8287	4.6061	2.1568	1.0909	2.1638	3.4061	3.8797	4.5510	4.0555	4.3681	4.8339	5.6228
C4	2.8242	2.4237	1.3984		1.3984	2.4237	4.3382	5.1149	3.4094	2.1616	1.0905	2.1616	3.4094	4.8246	4.8246	5.0687	5.0687	6.1735
C5	2.4391	2.7879	2.4152	1.3984		1.3983	3.8287	4.6061	3.8797	3.4061	2.1638	1.0909	2.1568	4.0555	4.5510	4.8339	4.3681	5.6228
C6	1.4036	2.4086	2.7879	2.4237	1.3983		2.5390	3.3825	3.4005	3.8788	3.4133	2.1593	1.0918	2.6794	3.3810	3.8120	3.2026	4.3320
C7	1.5144	2.5390	3.8287	4.3382	3.8287	2.5390		1.5390	2.7402	4.6973	5.4287	4.6973	2.7402	1.1001	1.1001	2.1871	2.1871	2.1866
C8	2.5445	3.3825	4.6061	5.1149	4.6061	3.3825	1.5390		3.4522	5.4076	6.1678	5.4076	3.4522	2.1657	2.1657	1.0988	1.0988	1.0993
H9	2.1605	1.0918	2.1568	3.4094	3.8797	3.4005	2.7402	3.4522		2.4789	4.3103	4.9706	4.3059	3.7083	2.4798	3.0696	4.1309	4.2491
H10	3.4232	2.1593	1.0909	2.1616	3.4061	3.8788	4.6973	5.4076	2.4789		2.4942	4.3106	4.9706	5.4950	4.7523	5.0065	5.7197	6.3898
H11	3.9147	3.4133	2.1638	1.0905	2.1638	3.4133	5.4287	6.1678	4.3103	2.4942		2.4942	4.3103	5.8951	5.8951	6.0694	6.0694	7.2380
H12	3.4232	3.8788	3.4061	2.1616	1.0909	2.1593	4.6973	5.4076	4.9706	4.3106	2.4942		2.4789	4.7523	5.4950	5.7197	5.0065	6.3898
H13	2.1605	3.4005	3.8797	3.4094	2.1568	1.0918	2.7402	3.4522	4.3059	4.9706	4.3103	2.4789		2.4798	3.7083	4.1309	3.0696	4.2491
H14	2.1466	3.3810	4.5510	4.8246	4.0555	2.6794	1.1001	2.1657	3.7083	5.4950	5.8951	4.7523	2.4798		1.7655	3.0856	2.5274	2.5019
H15	2.1466	2.6794	4.0555	4.8246	4.5510	3.3810	1.1001	2.1657	2.4798	4.7523	5.8951	5.4950	3.7083	1.7655		2.5274	3.0856	2.5019
H16	2.8128	3.2026	4.3681	5.0687	4.8339	3.8120	2.1871	1.0988	3.0696	5.0065	6.0694	5.7197	4.1309	3.0856	2.5274		1.7747	1.7801
H17	2.8128	3.8120	4.8339	5.0687	4.3681	3.2026	2.1871	1.0988	4.1309	5.7197	6.0694	5.0065	3.0696	2.5274	3.0856	1.7747		1.7801
H18	3.4949	4.3320	5.6228	6.1735	5.6228	4.3320	2.1866	1.0993	4.2491	6.3898	7.2380	6.3898	4.2491	2.5019	2.5019	1.7801	1.7801

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.041	C1	C2	H9	119.430
C1	C6	C5	121.041	C1	C6	H13	119.430
C1	C7	C8	112.881	C1	C7	H14	109.358
C1	C7	H15	109.358	C2	C1	C6	118.189
C2	C1	C7	120.896	C2	C3	C4	120.142
C2	C3	H10	119.825	C3	C2	H9	119.529
C3	C4	C5	119.445	C3	C4	H11	120.277
C4	C3	H10	120.032	C4	C5	C6	120.142
C4	C5	H12	120.032	C5	C4	H11	120.277
C5	C6	H13	119.529	C6	C1	C7	120.896
C6	C5	H12	119.825	C7	C8	H16	110.917
C7	C8	H17	110.917	C7	C8	H18	110.852
C8	C7	H14	109.164	C8	C7	H15	109.164
H14	C7	H15	106.729	H16	C8	H17	107.714
H16	C8	H18	108.159	H17	C8	H18	108.159

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.456
2	C	0.803
3	C	0.443
4	C	0.680
5	C	0.443
6	C	0.803
7	C	0.695
8	C	0.806
9	H	-0.985
10	H	-0.768
11	H	-0.755
12	H	-0.768
13	H	-0.985
14	H	-0.484
15	H	-0.484
16	H	-0.299
17	H	-0.299
18	H	-0.302

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

	x	y	z	Total
	0.051	0.406	0.000	0.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.458	-0.142	0.000
y	-0.142	-46.125	0.000
z	0.000	0.000	-46.079

Traceless
	x	y	z
x	-7.356	-0.142	0.000
y	-0.142	3.643	0.000
z	0.000	0.000	3.712

Polar
3z²-r²	7.425
x²-y²	-7.333
xy	-0.142
xz	0.000
yz	0.000

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

	x	y	z
x	10.151	0.859	0.000
y	0.859	18.105	0.000
z	0.000	0.000	14.899

<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/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)