CCCBDB calculation results Page

using model chemistry: LSDA/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/STO-3G

Rotational Constants (cm^-1) from geometry optimized at LSDA/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-471.137527
Energy at 298.15K
HF Energy	-471.137527
Nuclear repulsion energy	106.886610

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3105	0.16
2	A	3456	3095	0.19
3	A	3416	3059	0.91
4	A	3303	2958	4.37
5	A	3290	2946	0.85
6	A	2944	2637	22.99
7	A	1652	1479	4.60
8	A	1642	1470	8.11
9	A	1620	1451	1.26
10	A	1529	1369	3.62
11	A	1417	1269	9.66
12	A	1371	1228	2.99
13	A	1219	1092	8.81
14	A	1137	1018	2.01
15	A	1079	967	8.39
16	A	986	883	9.64
17	A	810	725	3.19
18	A	779	698	2.52
19	A	337	302	2.03
20	A	251	224	4.37
21	A	227	204	10.44

Unscaled Zero Point Vibrational Energy (zpe) 17966.0 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 16088.6 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 LSDA/STO-3G

A	B	C
0.95006	0.17608	0.16121

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.351	-0.057
C2	0.478	0.651	0.090
S3	-1.165	-0.102	-0.078
H4	2.606	0.167	0.018
H5	1.594	-1.115	0.735
H6	1.590	-0.862	-1.031
H7	0.575	1.178	1.057
H8	0.553	1.415	-0.702
H9	-0.976	-0.951	0.973

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5394	2.8129	1.1015	1.1012	1.1004	2.1702	2.1698	2.8728
C2	1.5394		1.8144	2.1842	2.1861	2.1866	1.1059	1.1032	2.3367
S3	2.8129	1.8144		3.7819	3.0491	3.0117	2.4400	2.3751	1.3646
H4	1.1015	2.1842	3.7819		1.7838	1.7868	2.4961	2.5080	3.8729
H5	1.1012	2.1861	3.0491	1.7838		1.7834	2.5301	3.0897	2.5866
H6	1.1004	2.1866	3.0117	1.7868	1.7834		3.0907	2.5230	3.2568
H7	2.1702	1.1059	2.4400	2.4961	2.5301	3.0907		1.7752	2.6359
H8	2.1698	1.1032	2.3751	2.5080	3.0897	2.5230	1.7752		3.2778
H9	2.8728	2.3367	1.3646	3.8729	2.5866	3.2568	2.6359	3.2778

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.761	C1	C2	H7	109.150
C1	C2	H8	109.277	C2	C1	H4	110.500
C2	C1	H5	110.669	C2	C1	H6	110.754
C2	S3	H9	93.545	S3	C2	H7	111.010
S3	C2	H8	106.429	H4	C1	H5	108.151
H4	C1	H6	108.481	H5	C1	H6	108.198
H7	C2	H8	106.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	-0.253
3	S	0.055
4	H	0.095
5	H	0.090
6	H	0.097
7	H	0.092
8	H	0.100
9	H	0.004

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

	x	y	z	Total
	0.875	-0.120	0.621	1.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.635	0.803	-0.637
y	0.803	-23.987	-0.928
z	-0.637	-0.928	-24.015

Traceless
	x	y	z
x	-1.634	0.803	-0.637
y	0.803	0.837	-0.928
z	-0.637	-0.928	0.796

Polar
3z²-r²	1.593
x²-y²	-1.647
xy	0.803
xz	-0.637
yz	-0.928

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

	x	y	z
x	3.060	0.471	0.069
y	0.471	2.346	-0.485
z	0.069	-0.485	2.247

<r²> (average value of r²) Å²

<r²>	82.016
(<r²>)^1/2	9.056

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)