CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-310.470367
Energy at 298.15K	-310.480574
Nuclear repulsion energy	337.490141

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3116	15.94
2	A'	3111	3093	4.38
3	A'	3095	3077	10.44
4	A'	3053	3036	34.35
5	A'	2968	2951	32.18
6	A'	2967	2950	28.65
7	A'	1615	1605	5.02
8	A'	1480	1471	10.29
9	A'	1431	1422	2.38
10	A'	1408	1400	0.97
11	A'	1337	1329	1.11
12	A'	1294	1286	2.93
13	A'	1195	1189	0.74
14	A'	1156	1150	0.15
15	A'	1047	1041	6.14
16	A'	1028	1022	2.69
17	A'	985	979	0.20
18	A'	968	962	0.07
19	A'	961	955	3.48
20	A'	891	886	1.03
21	A'	764	760	3.40
22	A'	745	741	15.56
23	A'	694	690	28.74
24	A'	546	543	5.17
25	A'	486	483	4.04
26	A'	300	298	0.16
27	A'	130	129	0.60
28	A"	3120	3102	32.46
29	A"	3096	3078	6.16
30	A"	3056	3038	24.53
31	A"	3010	2992	8.97
32	A"	1593	1584	0.45
33	A"	1435	1427	5.20
34	A"	1414	1406	7.59
35	A"	1369	1361	0.52
36	A"	1295	1287	0.41
37	A"	1220	1213	0.07
38	A"	1134	1128	0.02
39	A"	1081	1075	4.17
40	A"	1018	1012	2.53
41	A"	945	939	0.01
42	A"	829	824	0.01
43	A"	766	761	0.94
44	A"	611	607	0.06
45	A"	399	396	0.00
46	A"	348	346	0.06
47	A"	219	217	0.02
48	A"	44	43	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33393.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33199.8 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 PBEPBE/cc-pVDZ

A	B	C
0.14937	0.04817	0.03994

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.500	0.000
C2	-0.237	-0.225	1.209
C3	-0.237	-1.628	1.212
C4	-0.236	-2.336	0.000
C5	-0.237	-1.628	-1.212
C6	-0.237	-0.225	-1.209
C7	-0.191	2.014	0.000
C8	1.246	2.565	0.000
H9	-0.243	0.323	2.165
H10	-0.243	-2.173	2.168
H11	-0.240	-3.435	0.000
H12	-0.243	-2.173	-2.168
H13	-0.243	0.323	-2.165
H14	-0.733	2.399	-0.890
H15	-0.733	2.399	0.890
H16	1.805	2.221	0.894
H17	1.805	2.221	-0.894
H18	1.249	3.674	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		1.4097	2.4488	2.8351	2.4488	1.4097	1.5149	2.5422	2.1723	3.4415	3.9350	3.4415	2.1723	2.1553	2.1553	2.8155	2.8155	3.5050
C2	1.4097		1.4032	2.4326	2.7990	2.4187	2.5448	3.3832	1.1017	2.1713	3.4308	3.8993	3.4187	3.3963	2.6890	3.2015	3.8175	4.3446
C3	2.4488	1.4032		1.4038	2.4249	2.7990	3.8386	4.6101	2.1713	1.1004	2.1764	3.4245	3.9006	4.5694	4.0699	4.3685	4.8393	5.6387
C4	2.8351	2.4326	1.4038		1.4038	2.4326	4.3495	5.1200	3.4287	2.1746	1.0999	2.1746	3.4287	4.8426	4.8426	5.0718	5.0718	6.1908
C5	2.4488	2.7990	2.4249	1.4038		1.4032	3.8386	4.6101	3.9006	3.4245	2.1764	1.1004	2.1713	4.0699	4.5694	4.8393	4.3685	5.6387
C6	1.4097	2.4187	2.7990	2.4326	1.4032		2.5448	3.3832	3.4187	3.8993	3.4308	2.1713	1.1017	2.6890	3.3963	3.8175	3.2015	4.3446
C7	1.5149	2.5448	3.8386	4.3495	3.8386	2.5448		1.5387	2.7475	4.7151	5.4494	4.7151	2.7475	1.1107	1.1107	2.1966	2.1966	2.1979
C8	2.5422	3.3832	4.6101	5.1200	4.6101	3.3832	1.5387		3.4542	5.4192	6.1819	5.4192	3.4542	2.1758	2.1758	1.1093	1.1093	1.1092
H9	2.1723	1.1017	2.1713	3.4287	3.9006	3.4187	2.7475	3.4542		2.4959	4.3375	5.0009	4.3302	3.7255	2.4849	3.0678	4.1416	4.2598
H10	3.4415	2.1713	1.1004	2.1746	3.4245	3.8993	4.7151	5.4192	2.4959		2.5093	4.3369	5.0009	5.5219	4.7722	5.0120	5.7335	6.4124
H11	3.9350	3.4308	2.1764	1.0999	2.1764	3.4308	5.4494	6.1819	4.3375	2.5093		2.5093	4.3375	5.9221	5.9221	6.0804	6.0804	7.2641
H12	3.4415	3.8993	3.4245	2.1746	1.1004	2.1713	4.7151	5.4192	5.0009	4.3369	2.5093		2.4959	4.7722	5.5219	5.7335	5.0120	6.4124
H13	2.1723	3.4187	3.9006	3.4287	2.1713	1.1017	2.7475	3.4542	4.3302	5.0009	4.3375	2.4959		2.4849	3.7255	4.1416	3.0678	4.2598
H14	2.1553	3.3963	4.5694	4.8426	4.0699	2.6890	1.1107	2.1758	3.7255	5.5219	5.9221	4.7722	2.4849		1.7794	3.1070	2.5441	2.5193
H15	2.1553	2.6890	4.0699	4.8426	4.5694	3.3963	1.1107	2.1758	2.4849	4.7722	5.9221	5.5219	3.7255	1.7794		2.5441	3.1070	2.5193
H16	2.8155	3.2015	4.3685	5.0718	4.8393	3.8175	2.1966	1.1093	3.0678	5.0120	6.0804	5.7335	4.1416	3.1070	2.5441		1.7877	1.7950
H17	2.8155	3.8175	4.8393	5.0718	4.3685	3.2015	2.1966	1.1093	4.1416	5.7335	6.0804	5.0120	3.0678	2.5441	3.1070	1.7877		1.7950
H18	3.5050	4.3446	5.6387	6.1908	5.6387	4.3446	2.1979	1.1092	4.2598	6.4124	7.2641	6.4124	4.2598	2.5193	2.5193	1.7950	1.7950

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.045	C1	C2	H9	119.254
C1	C6	C5	121.045	C1	C6	H13	119.254
C1	C7	C8	112.718	C1	C7	H14	109.382
C1	C7	H15	109.382	C2	C1	C6	118.160
C2	C1	C7	120.906	C2	C3	C4	120.139
C2	C3	H10	119.803	C3	C2	H9	119.700
C3	C4	C5	119.471	C3	C4	H11	120.264
C4	C3	H10	120.057	C4	C5	C6	120.139
C4	C5	H12	120.057	C5	C4	H11	120.264
C5	C6	H13	119.700	C6	C1	C7	120.906
C6	C5	H12	119.803	C7	C8	H16	111.058
C7	C8	H17	111.058	C7	C8	H18	111.176
C8	C7	H14	109.353	C8	C7	H15	109.353
H14	C7	H15	106.459	H16	C8	H17	107.363
H16	C8	H18	108.013	H17	C8	H18	108.013

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.043
2	C	0.013
3	C	0.028
4	C	0.019
5	C	0.028
6	C	0.013
7	C	-0.009
8	C	-0.049
9	H	-0.039
10	H	-0.022
11	H	-0.023
12	H	-0.022
13	H	-0.039
14	H	0.021
15	H	0.021
16	H	0.036
17	H	0.036
18	H	0.030

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

	x	y	z	Total
	0.068	0.360	0.000	0.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.283	-0.034	0.000
y	-0.034	-45.102	0.000
z	0.000	0.000	-45.377

Traceless
	x	y	z
x	-7.044	-0.034	0.000
y	-0.034	3.728	0.000
z	0.000	0.000	3.316

Polar
3z²-r²	6.632
x²-y²	-7.181
xy	-0.034
xz	0.000
yz	0.000

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

	x	y	z
x	7.221	0.822	0.000
y	0.822	17.055	0.000
z	0.000	0.000	13.831

<r²> (average value of r²) Å²

<r²>	294.642
(<r²>)^1/2	17.165

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)