CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-310.779667
Energy at 298.15K	-310.789922
HF Energy	-310.779667
Nuclear repulsion energy	339.809509

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3095	22.48
2	A'	3116	3073	7.46
3	A'	3101	3057	12.49
4	A'	3047	3004	50.86
5	A'	2978	2937	39.74
6	A'	2976	2935	33.67
7	A'	1609	1586	5.97
8	A'	1500	1479	10.94
9	A'	1480	1459	2.24
10	A'	1460	1440	0.70
11	A'	1377	1358	1.86
12	A'	1319	1300	1.60
13	A'	1203	1186	0.40
14	A'	1181	1165	0.22
15	A'	1058	1043	7.67
16	A'	1033	1019	3.47
17	A'	1004	990	0.00
18	A'	969	955	0.11
19	A'	951	938	1.50
20	A'	895	883	1.51
21	A'	770	759	3.03
22	A'	749	739	19.09
23	A'	697	687	39.53
24	A'	554	546	6.68
25	A'	492	485	5.38
26	A'	304	300	0.12
27	A'	127	125	0.69
28	A"	3125	3082	47.77
29	A"	3102	3059	8.34
30	A"	3052	3009	38.29
31	A"	3012	2970	8.44
32	A"	1589	1567	0.63
33	A"	1467	1447	7.95
34	A"	1457	1437	4.64
35	A"	1340	1322	0.32
36	A"	1336	1317	0.32
37	A"	1248	1231	0.01
38	A"	1161	1145	0.06
39	A"	1100	1085	3.06
40	A"	1036	1021	2.49
41	A"	948	934	0.01
42	A"	830	819	0.02
43	A"	779	768	0.62
44	A"	626	617	0.04
45	A"	401	396	0.00
46	A"	349	344	0.12
47	A"	213	210	0.01
48	A"	31	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33645.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 33174.8 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 B97D3/cc-pVTZ

A	B	C
0.15078	0.04886	0.04054

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	0.498	0.000
C2	-0.241	-0.221	1.202
C3	-0.241	-1.615	1.206
C4	-0.240	-2.318	0.000
C5	-0.241	-1.615	-1.206
C6	-0.241	-0.221	-1.202
C7	-0.186	2.006	0.000
C8	1.258	2.535	0.000
H9	-0.244	0.322	2.145
H10	-0.245	-2.154	2.149
H11	-0.243	-3.404	0.000
H12	-0.245	-2.154	-2.149
H13	-0.244	0.322	-2.145
H14	-0.714	2.392	-0.880
H15	-0.714	2.392	0.880
H16	1.800	2.181	0.884
H17	1.800	2.181	-0.884
H18	1.279	3.630	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		1.4003	2.4326	2.8157	2.4326	1.4003	1.5098	2.5293	2.1525	3.4131	3.9019	3.4131	2.1525	2.1420	2.1420	2.7889	2.7889	3.4814
C2	1.4003		1.3948	2.4177	2.7825	2.4044	2.5312	3.3592	1.0878	2.1528	3.4032	3.8691	3.3911	3.3743	2.6748	3.1675	3.7792	4.3105
C3	2.4326	1.3948		1.3954	2.4111	2.7825	3.8174	4.5743	2.1528	1.0866	2.1573	3.3978	3.8703	4.5424	4.0485	4.3220	4.7897	5.5924
C4	2.8157	2.4177	1.3954		1.3954	2.4177	4.3248	5.0790	3.4015	2.1556	1.0862	2.1556	3.4015	4.8152	4.8152	5.0184	5.0184	6.1389
C5	2.4326	2.7825	2.4111	1.3954		1.3948	3.8174	4.5743	3.8703	3.3978	2.1573	1.0866	2.1528	4.0485	4.5424	4.7897	4.3220	5.5924
C6	1.4003	2.4044	2.7825	2.4177	1.3948		2.5312	3.3592	3.3911	3.8691	3.4032	2.1528	1.0878	2.6748	3.3743	3.7792	3.1675	4.3105
C7	1.5098	2.5312	3.8174	4.3248	3.8174	2.5312		1.5378	2.7283	4.6829	5.4109	4.6829	2.7283	1.0964	1.0964	2.1802	2.1802	2.1865
C8	2.5293	3.3592	4.5743	5.0790	4.5743	3.3592	1.5378		3.4291	5.3726	6.1260	5.3726	3.4291	2.1642	2.1642	1.0949	1.0949	1.0953
H9	2.1525	1.0878	2.1528	3.4015	3.8703	3.3911	2.7283	3.4291		2.4754	4.2994	4.9570	4.2906	3.6959	2.4716	3.0377	4.1000	4.2269
H10	3.4131	2.1528	1.0866	2.1556	3.3978	3.8691	4.6829	5.3726	2.4754		2.4866	4.2987	4.9570	5.4829	4.7431	4.9575	5.6722	6.3557
H11	3.9019	3.4032	2.1573	1.0862	2.1573	3.4032	5.4109	6.1260	4.2994	2.4866		2.4866	4.2994	5.8818	5.8818	6.0127	6.0127	7.1971
H12	3.4131	3.8691	3.3978	2.1556	1.0866	2.1528	4.6829	5.3726	4.9570	4.2987	2.4866		2.4754	4.7431	5.4829	5.6722	4.9575	6.3557
H13	2.1525	3.3911	3.8703	3.4015	2.1528	1.0878	2.7283	3.4291	4.2906	4.9570	4.2994	2.4754		2.4716	3.6959	4.1000	3.0377	4.2269
H14	2.1420	3.3743	4.5424	4.8152	4.0485	2.6748	1.0964	2.1642	3.6959	5.4829	5.8818	4.7431	2.4716		1.7599	3.0777	2.5222	2.5052
H15	2.1420	2.6748	4.0485	4.8152	4.5424	3.3743	1.0964	2.1642	2.4716	4.7431	5.8818	5.4829	3.6959	1.7599		2.5222	3.0777	2.5052
H16	2.7889	3.1675	4.3220	5.0184	4.7897	3.7792	2.1802	1.0949	3.0377	4.9575	6.0127	5.6722	4.1000	3.0777	2.5222		1.7674	1.7752
H17	2.7889	3.7792	4.7897	5.0184	4.3220	3.1675	2.1802	1.0949	4.1000	5.6722	6.0127	4.9575	3.0377	2.5222	3.0777	1.7674		1.7752
H18	3.4814	4.3105	5.5924	6.1389	5.5924	4.3105	2.1865	1.0953	4.2269	6.3557	7.1971	6.3557	4.2269	2.5052	2.5052	1.7752	1.7752

picture of Ethylbenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.916	C1	C2	H9	119.332
C1	C6	C5	120.916	C1	C6	H13	119.332
C1	C7	C8	112.369	C1	C7	H14	109.393
C1	C7	H15	109.393	C2	C1	C6	118.392
C2	C1	C7	120.785	C2	C3	C4	120.143
C2	C3	H10	119.786	C3	C2	H9	119.751
C3	C4	C5	119.489	C3	C4	H11	120.255
C4	C3	H10	120.071	C4	C5	C6	120.143
C4	C5	H12	120.071	C5	C4	H11	120.255
C5	C6	H13	119.751	C6	C1	C7	120.785
C6	C5	H12	119.786	C7	C8	H16	110.788
C7	C8	H17	110.788	C7	C8	H18	111.017
C8	C7	H14	109.386	C8	C7	H15	109.386
H14	C7	H15	106.754	H16	C8	H17	107.638
H16	C8	H18	108.244	H17	C8	H18	108.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.108
2	C	-0.130
3	C	-0.092
4	C	-0.108
5	C	-0.092
6	C	-0.130
7	C	-0.141
8	C	-0.248
9	H	0.083
10	H	0.091
11	H	0.093
12	H	0.091
13	H	0.083
14	H	0.069
15	H	0.069
16	H	0.086
17	H	0.086
18	H	0.081

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

	x	y	z	Total
	0.059	0.366	0.000	0.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.494	-0.114	0.000
y	-0.114	-45.502	0.000
z	0.000	0.000	-45.517

Traceless
	x	y	z
x	-6.984	-0.114	0.000
y	-0.114	3.503	0.000
z	0.000	0.000	3.481

Polar
3z²-r²	6.961
x²-y²	-6.992
xy	-0.114
xz	0.000
yz	0.000

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

	x	y	z
x	8.718	0.901	0.000
y	0.901	17.626	0.000
z	0.000	0.000	14.299

<r²> (average value of r²) Å²

<r²>	290.974
(<r²>)^1/2	17.058

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₂CH₃ (Ethylbenzene)