CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.994521
Energy at 298.15K	-311.004977
HF Energy	-310.994521
Nuclear repulsion energy	340.473615

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3084	14.76
2	A'	3167	3064	4.73
3	A'	3151	3049	9.70
4	A'	3087	2987	43.27
5	A'	3026	2928	31.97
6	A'	3025	2927	28.01
7	A'	1644	1590	6.87
8	A'	1531	1482	11.12
9	A'	1509	1460	3.34
10	A'	1490	1442	0.81
11	A'	1409	1364	2.22
12	A'	1353	1309	1.85
13	A'	1226	1186	0.25
14	A'	1203	1164	0.22
15	A'	1082	1047	6.60
16	A'	1053	1018	3.99
17	A'	1023	989	0.00
18	A'	1014	981	0.05
19	A'	969	938	1.43
20	A'	932	901	1.70
21	A'	788	762	10.97
22	A'	770	745	18.25
23	A'	720	697	42.28
24	A'	569	550	7.61
25	A'	501	485	5.16
26	A'	312	301	0.14
27	A'	136	132	0.76
28	A"	3175	3072	31.94
29	A"	3152	3050	5.95
30	A"	3093	2992	32.51
31	A"	3055	2956	6.61
32	A"	1623	1570	0.62
33	A"	1497	1448	8.58
34	A"	1488	1439	4.47
35	A"	1367	1322	0.33
36	A"	1340	1297	0.17
37	A"	1272	1231	0.00
38	A"	1181	1142	0.04
39	A"	1121	1084	3.21
40	A"	1057	1022	2.63
41	A"	995	962	0.00
42	A"	863	835	0.02
43	A"	792	766	0.58
44	A"	637	617	0.03
45	A"	417	404	0.00
46	A"	355	343	0.14
47	A"	219	212	0.02
48	A"	41	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34307.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33192.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.15257	0.04875	0.04048

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.489	0.000
C2	-0.234	-0.228	1.198
C3	-0.234	-1.618	1.201
C4	-0.233	-2.319	0.000
C5	-0.234	-1.618	-1.201
C6	-0.234	-0.228	-1.198
C7	-0.193	1.999	0.000
C8	1.236	2.561	0.000
H9	-0.240	0.309	2.139
H10	-0.239	-2.154	2.141
H11	-0.236	-3.401	0.000
H12	-0.239	-2.154	-2.141
H13	-0.240	0.309	-2.139
H14	-0.727	2.374	-0.876
H15	-0.727	2.374	0.876
H16	1.786	2.228	0.881
H17	1.786	2.228	-0.881
H18	1.225	3.652	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		1.3960	2.4256	2.8084	2.4256	1.3960	1.5109	2.5396	2.1470	3.4017	3.8901	3.4017	2.1470	2.1366	2.1366	2.8061	2.8061	3.4829
C2	1.3960		1.3907	2.4106	2.7732	2.3962	2.5291	3.3724	1.0834	2.1450	3.3922	3.8554	3.3803	3.3633	2.6675	3.1957	3.7990	4.3148
C3	2.4256	1.3907		1.3908	2.4023	2.7732	3.8121	4.5904	2.1433	1.0822	2.1497	3.3853	3.8565	4.5271	4.0358	4.3565	4.8176	5.5992
C4	2.8084	2.4106	1.3908		1.3908	2.4106	4.3190	5.0969	3.3888	2.1478	1.0817	2.1478	3.3888	4.7999	4.7999	5.0530	5.0530	6.1471
C5	2.4256	2.7732	2.4023	1.3908		1.3907	3.8121	4.5904	3.8565	3.3853	2.1497	1.0822	2.1433	4.0358	4.5271	4.8176	4.3565	5.5992
C6	1.3960	2.3962	2.7732	2.4106	1.3907		2.5291	3.3724	3.3803	3.8554	3.3922	2.1450	1.0834	2.6675	3.3633	3.7990	3.1957	4.3148
C7	1.5109	2.5291	3.8121	4.3190	3.8121	2.5291		1.5356	2.7272	4.6732	5.4007	4.6732	2.7272	1.0918	1.0918	2.1787	2.1787	2.1781
C8	2.5396	3.3724	4.5904	5.0969	4.5904	3.3724	1.5356		3.4394	5.3847	6.1415	5.3847	3.4394	2.1577	2.1577	1.0906	1.0906	1.0911
H9	2.1470	1.0834	2.1433	3.3888	3.8565	3.3803	2.7272	3.4394		2.4628	4.2825	4.9387	4.2788	3.6868	2.4698	3.0620	4.1123	4.2313
H10	3.4017	2.1450	1.0822	2.1478	3.3853	3.8554	4.6732	5.3847	2.4628		2.4781	4.2829	4.9387	5.4629	4.7269	4.9896	5.6954	6.3595
H11	3.8901	3.3922	2.1497	1.0817	2.1497	3.3922	5.4007	6.1415	4.2825	2.4781		2.4781	4.2825	5.8617	5.8617	6.0461	6.0461	7.2033
H12	3.4017	3.8554	3.3853	2.1478	1.0822	2.1450	4.6732	5.3847	4.9387	4.2829	2.4781		2.4628	4.7269	5.4629	5.6954	4.9896	6.3595
H13	2.1470	3.3803	3.8565	3.3888	2.1433	1.0834	2.7272	3.4394	4.2788	4.9387	4.2825	2.4628		2.4698	3.6868	4.1123	3.0620	4.2313
H14	2.1366	3.3633	4.5271	4.7999	4.0358	2.6675	1.0918	2.1577	3.6868	5.4629	5.8617	4.7269	2.4698		1.7512	3.0698	2.5179	2.4926
H15	2.1366	2.6675	4.0358	4.7999	4.5271	3.3633	1.0918	2.1577	2.4698	4.7269	5.8617	5.4629	3.6868	1.7512		2.5179	3.0698	2.4926
H16	2.8061	3.1957	4.3565	5.0530	4.8176	3.7990	2.1787	1.0906	3.0620	4.9896	6.0461	5.6954	4.1123	3.0698	2.5179		1.7610	1.7659
H17	2.8061	3.7990	4.8176	5.0530	4.3565	3.1957	2.1787	1.0906	4.1123	5.6954	6.0461	4.9896	3.0620	2.5179	3.0698	1.7610		1.7659
H18	3.4829	4.3148	5.5992	6.1471	5.5992	4.3148	2.1781	1.0911	4.2313	6.3595	7.2033	6.3595	4.2313	2.4926	2.4926	1.7659	1.7659

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	119.444
C1	C6	C5	121.008	C1	C6	H13	119.444
C1	C7	C8	112.937	C1	C7	H14	109.293
C1	C7	H15	109.293	C2	C1	C6	118.236
C2	C1	C7	120.873	C2	C3	C4	120.146
C2	C3	H10	119.798	C3	C2	H9	119.548
C3	C4	C5	119.457	C3	C4	H11	120.271
C4	C3	H10	120.056	C4	C5	C6	120.146
C4	C5	H12	120.056	C5	C4	H11	120.271
C5	C6	H13	119.548	C6	C1	C7	120.873
C6	C5	H12	119.798	C7	C8	H16	110.978
C7	C8	H17	110.978	C7	C8	H18	110.905
C8	C7	H14	109.246	C8	C7	H15	109.246
H14	C7	H15	106.629	H16	C8	H17	107.680
H16	C8	H18	108.084	H17	C8	H18	108.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.153
2	C	-0.792
3	C	-0.505
4	C	-0.205
5	C	-0.505
6	C	-0.792
7	C	-0.128
8	C	-0.732
9	H	0.288
10	H	0.343
11	H	0.422
12	H	0.343
13	H	0.288
14	H	0.118
15	H	0.118
16	H	0.206
17	H	0.206
18	H	0.170

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

	x	y	z	Total
	0.049	0.411	0.000	0.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.180	-0.131	0.000
y	-0.131	-45.964	0.000
z	0.000	0.000	-45.963

Traceless
	x	y	z
x	-7.217	-0.131	0.000
y	-0.131	3.607	0.000
z	0.000	0.000	3.609

Polar
3z²-r²	7.219
x²-y²	-7.216
xy	-0.131
xz	0.000
yz	0.000

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

	x	y	z
x	10.056	0.843	0.000
y	0.843	17.838	0.000
z	0.000	0.000	14.676

<r²> (average value of r²) Å²

<r²>	291.346
(<r²>)^1/2	17.069

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C6H5CH2CH3 (Ethylbenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)