CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.742295
Energy at 298.15K	-310.752470
Nuclear repulsion energy	336.267743

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3108	18.47
2	A'	3093	3087	5.98
3	A'	3079	3073	11.54
4	A'	3023	3017	46.97
5	A'	2956	2950	38.89
6	A'	2954	2949	31.19
7	A'	1580	1577	6.63
8	A'	1465	1462	8.73
9	A'	1443	1441	2.59
10	A'	1424	1422	0.53
11	A'	1344	1341	1.90
12	A'	1295	1292	2.10
13	A'	1179	1177	0.38
14	A'	1163	1160	0.24
15	A'	1039	1037	5.26
16	A'	1015	1013	4.29
17	A'	977	975	0.05
18	A'	957	955	0.02
19	A'	938	936	1.63
20	A'	877	875	1.12
21	A'	756	755	4.21
22	A'	734	733	18.87
23	A'	687	686	44.55
24	A'	547	546	7.89
25	A'	484	483	5.51
26	A'	300	300	0.14
27	A'	131	130	0.71
28	A"	3101	3095	40.20
29	A"	3079	3074	7.53
30	A"	3028	3022	35.31
31	A"	2989	2983	8.54
32	A"	1559	1556	0.38
33	A"	1431	1429	8.00
34	A"	1422	1419	3.45
35	A"	1322	1320	0.25
36	A"	1305	1302	0.24
37	A"	1223	1221	0.00
38	A"	1143	1140	0.04
39	A"	1082	1080	3.52
40	A"	1019	1017	2.55
41	A"	936	934	0.00
42	A"	813	812	0.02
43	A"	762	760	0.41
44	A"	613	612	0.03
45	A"	399	399	0.00
46	A"	344	344	0.13
47	A"	205	205	0.02
48	A"	46	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33187.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33124.2 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 BLYP/aug-cc-pVDZ

A	B	C
0.14874	0.04761	0.03951

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	0.498	0.000
C2	-0.237	-0.229	1.213
C3	-0.237	-1.638	1.216
C4	-0.236	-2.348	0.000
C5	-0.237	-1.638	-1.216
C6	-0.237	-0.229	-1.213
C7	-0.194	2.021	0.000
C8	1.250	2.591	0.000
H9	-0.245	0.314	2.168
H10	-0.244	-2.181	2.170
H11	-0.239	-3.445	0.000
H12	-0.244	-2.181	-2.170
H13	-0.245	0.314	-2.168
H14	-0.732	2.403	-0.889
H15	-0.732	2.403	0.889
H16	1.808	2.254	0.893
H17	1.808	2.254	-0.893
H18	1.235	3.697	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		1.4143	2.4576	2.8456	2.4576	1.4143	1.5238	2.5654	2.1760	3.4478	3.9430	3.4478	2.1760	2.1602	2.1602	2.8368	2.8368	3.5197
C2	1.4143		1.4082	2.4411	2.8081	2.4260	2.5569	3.4110	1.0987	2.1740	3.4369	3.9059	3.4245	3.4044	2.6978	3.2324	3.8447	4.3647
C3	2.4576	1.4082		1.4086	2.4329	2.8081	3.8559	4.6443	2.1710	1.0978	2.1788	3.4300	3.9068	4.5826	4.0837	4.4076	4.8757	5.6657
C4	2.8456	2.4411	1.4086		1.4086	2.4411	4.3690	5.1570	3.4328	2.1765	1.0974	2.1765	3.4328	4.8582	4.8582	5.1132	5.1132	6.2207
C5	2.4576	2.8081	2.4329	1.4086		1.4082	3.8559	4.6443	3.9068	3.4300	2.1788	1.0978	2.1710	4.0837	4.5826	4.8757	4.4076	5.6657
C6	1.4143	2.4260	2.8081	2.4411	1.4082		2.5569	3.4110	3.4245	3.9059	3.4369	2.1740	1.0987	2.6978	3.4044	3.8447	3.2324	4.3647
C7	1.5238	2.5569	3.8559	4.3690	3.8559	2.5569		1.5517	2.7603	4.7300	5.4664	4.7300	2.7603	1.1070	1.1070	2.2036	2.2036	2.2016
C8	2.5654	3.4110	4.6443	5.1570	4.6443	3.4110	1.5517		3.4813	5.4510	6.2168	5.4510	3.4813	2.1803	2.1803	1.1055	1.1055	1.1060
H9	2.1760	1.0987	2.1710	3.4328	3.9068	3.4245	2.7603	3.4813		2.4950	4.3393	5.0046	4.3364	3.7345	2.4978	3.0985	4.1649	4.2818
H10	3.4478	2.1740	1.0978	2.1765	3.4300	3.9059	4.7300	5.4510	2.4950		2.5113	4.3403	5.0046	5.5325	4.7848	5.0506	5.7672	6.4379
H11	3.9430	3.4369	2.1788	1.0974	2.1788	3.4369	5.4664	6.2168	4.3393	2.5113		2.5113	4.3393	5.9354	5.9354	6.1207	6.1207	7.2923
H12	3.4478	3.9059	3.4300	2.1765	1.0978	2.1740	4.7300	5.4510	5.0046	4.3403	2.5113		2.4950	4.7848	5.5325	5.7672	5.0506	6.4379
H13	2.1760	3.4245	3.9068	3.4328	2.1710	1.0987	2.7603	3.4813	4.3364	5.0046	4.3393	2.4950		2.4978	3.7345	4.1649	3.0985	4.2818
H14	2.1602	3.4044	4.5826	4.8582	4.0837	2.6978	1.1070	2.1803	3.7345	5.5325	5.9354	4.7848	2.4978		1.7773	3.1060	2.5442	2.5165
H15	2.1602	2.6978	4.0837	4.8582	4.5826	3.4044	1.1070	2.1803	2.4978	4.7848	5.9354	5.5325	3.7345	1.7773		2.5442	3.1060	2.5165
H16	2.8368	3.2324	4.4076	5.1132	4.8757	3.8447	2.2036	1.1055	3.0985	5.0506	6.1207	5.7672	4.1649	3.1060	2.5442		1.7861	1.7911
H17	2.8368	3.8447	4.8757	5.1132	4.4076	3.2324	2.2036	1.1055	4.1649	5.7672	6.1207	5.0506	3.0985	2.5442	3.1060	1.7861		1.7911
H18	3.5197	4.3647	5.6657	6.2207	5.6657	4.3647	2.2016	1.1060	4.2818	6.4379	7.2923	6.4379	4.2818	2.5165	2.5165	1.7911	1.7911

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.082	C1	C2	H9	119.442
C1	C6	C5	121.082	C1	C6	H13	119.442
C1	C7	C8	113.050	C1	C7	H14	109.374
C1	C7	H15	109.374	C2	C1	C6	118.115
C2	C1	C7	120.934	C2	C3	C4	120.135
C2	C3	H10	119.830	C3	C2	H9	119.475
C3	C4	C5	119.449	C3	C4	H11	120.275
C4	C3	H10	120.035	C4	C5	C6	120.135
C4	C5	H12	120.035	C5	C4	H11	120.275
C5	C6	H13	119.475	C6	C1	C7	120.934
C6	C5	H12	119.830	C7	C8	H16	110.937
C7	C8	H17	110.937	C7	C8	H18	110.753
C8	C7	H14	109.032	C8	C7	H15	109.032
H14	C7	H15	106.785	H16	C8	H17	107.760
H16	C8	H18	108.166	H17	C8	H18	108.166

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.574
2	C	0.914
3	C	0.542
4	C	0.741
5	C	0.542
6	C	0.914
7	C	0.844
8	C	0.955
9	H	-1.093
10	H	-0.868
11	H	-0.853
12	H	-0.868
13	H	-1.093
14	H	-0.579
15	H	-0.579
16	H	-0.360
17	H	-0.360
18	H	-0.373

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

	x	y	z	Total
	0.045	0.409	0.000	0.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.703	-0.149	0.000
y	-0.149	-46.813	0.000
z	0.000	0.000	-46.784

Traceless
	x	y	z
x	-6.905	-0.149	0.000
y	-0.149	3.431	0.000
z	0.000	0.000	3.474

Polar
3z²-r²	6.948
x²-y²	-6.890
xy	-0.149
xz	0.000
yz	0.000

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

	x	y	z
x	10.516	0.947	0.000
y	0.947	19.009	0.000
z	0.000	0.000	15.493

<r²> (average value of r²) Å²

<r²>	298.212
(<r²>)^1/2	17.269

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: BLYP/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: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)