CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-310.866630
Energy at 298.15K	-310.877050
Nuclear repulsion energy	341.028341

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3075	14.79
2	A'	3176	3054	5.01
3	A'	3160	3039	9.01
4	A'	3107	2988	39.12
5	A'	3037	2921	28.95
6	A'	3035	2918	29.12
7	A'	1659	1595	6.21
8	A'	1533	1474	13.63
9	A'	1500	1443	3.58
10	A'	1481	1424	1.11
11	A'	1399	1345	2.59
12	A'	1347	1295	1.41
13	A'	1230	1183	0.19
14	A'	1201	1155	0.20
15	A'	1082	1041	7.35
16	A'	1057	1016	3.60
17	A'	1021	982	0.10
18	A'	1008	969	0.09
19	A'	980	942	2.35
20	A'	929	893	1.71
21	A'	787	757	8.29
22	A'	770	741	19.12
23	A'	719	691	41.48
24	A'	565	543	7.62
25	A'	500	481	5.09
26	A'	309	297	0.16
27	A'	134	129	0.73
28	A"	3184	3062	32.08
29	A"	3162	3041	5.17
30	A"	3113	2993	29.73
31	A"	3073	2955	6.45
32	A"	1638	1575	0.81
33	A"	1488	1431	10.39
34	A"	1488	1430	4.62
35	A"	1360	1308	0.18
36	A"	1358	1306	0.35
37	A"	1268	1220	0.01
38	A"	1178	1133	0.04
39	A"	1119	1076	3.96
40	A"	1054	1013	2.51
41	A"	987	949	0.00
42	A"	860	827	0.02
43	A"	786	756	0.85
44	A"	633	608	0.05
45	A"	414	398	0.00
46	A"	350	337	0.11
47	A"	214	206	0.02
48	A"	40	39	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34344.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33025.5 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 B3PW91/cc-pVTZ

A	B	C
0.15292	0.04899	0.04066

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.490	0.000
C2	-0.234	-0.226	1.196
C3	-0.234	-1.614	1.199
C4	-0.233	-2.314	0.000
C5	-0.234	-1.614	-1.199
C6	-0.234	-0.226	-1.196
C7	-0.192	1.995	0.000
C8	1.233	2.552	0.000
H9	-0.241	0.312	2.138
H10	-0.239	-2.151	2.140
H11	-0.236	-3.397	0.000
H12	-0.239	-2.151	-2.140
H13	-0.241	0.312	-2.138
H14	-0.726	2.371	-0.876
H15	-0.726	2.371	0.876
H16	1.784	2.216	0.881
H17	1.784	2.216	-0.881
H18	1.227	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		1.3936	2.4214	2.8035	2.4214	1.3936	1.5059	2.5293	2.1449	3.3989	3.8867	3.3989	2.1449	2.1338	2.1338	2.7962	2.7962	3.4748
C2	1.3936		1.3880	2.4059	2.7678	2.3915	2.5229	3.3613	1.0848	2.1438	3.3888	3.8514	3.3765	3.3589	2.6630	3.1836	3.7879	4.3056
C3	2.4214	1.3880		1.3881	2.3977	2.7678	3.8033	4.5764	2.1429	1.0837	2.1485	3.3821	3.8526	4.5202	4.0287	4.3409	4.8028	5.5870
C4	2.8035	2.4059	1.3881		1.3881	2.4059	4.3090	5.0816	3.3861	2.1466	1.0832	2.1466	3.3861	4.7919	4.7919	5.0362	5.0362	6.1337
C5	2.4214	2.7678	2.3977	1.3881		1.3880	3.8033	4.5764	3.8526	3.3821	2.1485	1.0837	2.1429	4.0287	4.5202	4.8028	4.3409	5.5870
C6	1.3936	2.3915	2.7678	2.4059	1.3880		2.5229	3.3613	3.3765	3.8514	3.3888	2.1438	1.0848	2.6630	3.3589	3.7879	3.1836	4.3056
C7	1.5059	2.5229	3.8033	4.3090	3.8033	2.5229		1.5300	2.7209	4.6658	5.3922	4.6658	2.7209	1.0932	1.0932	2.1745	2.1745	2.1751
C8	2.5293	3.3613	4.5764	5.0816	4.5764	3.3613	1.5300		3.4288	5.3723	6.1274	5.3723	3.4288	2.1542	2.1542	1.0916	1.0916	1.0920
H9	2.1449	1.0848	2.1429	3.3861	3.8526	3.3765	2.7209	3.4288		2.4629	4.2811	4.9363	4.2751	3.6822	2.4631	3.0501	4.1029	4.2215
H10	3.3989	2.1438	1.0837	2.1466	3.3821	3.8514	4.6658	5.3723	2.4629		2.4768	4.2808	4.9363	5.4575	4.7205	4.9748	5.6824	6.3485
H11	3.8867	3.3888	2.1485	1.0832	2.1485	3.3888	5.3922	6.1274	4.2811	2.4768		2.4768	4.2811	5.8550	5.8550	6.0302	6.0302	7.1910
H12	3.3989	3.8514	3.3821	2.1466	1.0837	2.1438	4.6658	5.3723	4.9363	4.2808	2.4768		2.4629	4.7205	5.4575	5.6824	4.9748	6.3485
H13	2.1449	3.3765	3.8526	3.3861	2.1429	1.0848	2.7209	3.4288	4.2751	4.9363	4.2811	2.4629		2.4631	3.6822	4.1029	3.0501	4.2215
H14	2.1338	3.3589	4.5202	4.7919	4.0287	2.6630	1.0932	2.1542	3.6822	5.4575	5.8550	4.7205	2.4631		1.7523	3.0680	2.5152	2.4904
H15	2.1338	2.6630	4.0287	4.7919	4.5202	3.3589	1.0932	2.1542	2.4631	4.7205	5.8550	5.4575	3.6822	1.7523		2.5152	3.0680	2.4904
H16	2.7962	3.1836	4.3409	5.0362	4.8028	3.7879	2.1745	1.0916	3.0501	4.9748	6.0302	5.6824	4.1029	3.0680	2.5152		1.7615	1.7674
H17	2.7962	3.7879	4.8028	5.0362	4.3409	3.1836	2.1745	1.0916	4.1029	5.6824	6.0302	4.9748	3.0501	2.5152	3.0680	1.7615		1.7674
H18	3.4748	4.3056	5.5870	6.1337	5.5870	4.3056	2.1751	1.0920	4.2215	6.3485	7.1910	6.3485	4.2215	2.4904	2.4904	1.7674	1.7674

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.033	C1	C2	H9	119.341
C1	C6	C5	121.033	C1	C6	H13	119.341
C1	C7	C8	112.844	C1	C7	H14	109.344
C1	C7	H15	109.344	C2	C1	C6	118.191
C2	C1	C7	120.895	C2	C3	C4	120.142
C2	C3	H10	119.803	C3	C2	H9	119.626
C3	C4	C5	119.459	C3	C4	H11	120.270
C4	C3	H10	120.054	C4	C5	C6	120.142
C4	C5	H12	120.054	C5	C4	H11	120.270
C5	C6	H13	119.626	C6	C1	C7	120.895
C6	C5	H12	119.803	C7	C8	H16	110.980
C7	C8	H17	110.980	C7	C8	H18	111.002
C8	C7	H14	109.285	C8	C7	H15	109.285
H14	C7	H15	106.544	H16	C8	H17	107.582
H16	C8	H18	108.078	H17	C8	H18	108.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.080
2	C	-0.137
3	C	-0.106
4	C	-0.120
5	C	-0.106
6	C	-0.137
7	C	-0.178
8	C	-0.262
9	H	0.099
10	H	0.105
11	H	0.106
12	H	0.105
13	H	0.099
14	H	0.087
15	H	0.087
16	H	0.094
17	H	0.094
18	H	0.091

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

	x	y	z	Total
	0.055	0.377	0.000	0.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.417	-0.102	0.000
y	-0.102	-44.867	0.000
z	0.000	0.000	-44.905

Traceless
	x	y	z
x	-7.531	-0.102	0.000
y	-0.102	3.795	0.000
z	0.000	0.000	3.736

Polar
3z²-r²	7.473
x²-y²	-7.551
xy	-0.102
xz	0.000
yz	0.000

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

	x	y	z
x	8.538	0.816	0.000
y	0.816	17.026	0.000
z	0.000	0.000	13.910

<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: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)