CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-476.590227
Energy at 298.15K	-476.596418
HF Energy	-476.590227
Nuclear repulsion energy	108.261897

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3020	9.45
2	A'	2986	2954	17.82
3	A'	2969	2937	12.08
4	A'	2619	2591	1.81
5	A'	1426	1410	4.81
6	A'	1413	1397	3.24
7	A'	1342	1328	11.42
8	A'	1232	1218	22.26
9	A'	1095	1083	1.74
10	A'	987	976	5.18
11	A'	826	817	0.62
12	A'	689	682	0.49
13	A'	293	290	2.24
14	A"	3055	3022	12.32
15	A"	3029	2996	0.01
16	A"	1413	1397	13.38
17	A"	1213	1199	0.90
18	A"	997	986	0.24
19	A"	763	754	5.22
20	A"	252	250	1.62
21	A"	185	183	16.07

Unscaled Zero Point Vibrational Energy (zpe) 15918.3 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15744.8 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 LSDA/cc-pVTZ

A	B	C
0.95182	0.18779	0.16675

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.664	0.000
C2	0.000	0.830	0.000
S3	-0.744	-0.822	0.000
H4	1.994	1.642	0.000
H5	1.829	0.110	0.888
H6	1.829	0.110	-0.888
H7	-0.334	1.378	0.892
H8	-0.334	1.378	-0.892
H9	-2.040	-0.427	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5017	2.6853	1.0990	1.0998	1.0998	2.1540	2.1540	3.6977
C2	1.5017		1.8114	2.1533	2.1567	2.1567	1.0988	1.0988	2.3962
S3	2.6853	1.8114		3.6836	2.8767	2.8767	2.4091	2.4091	1.3555
H4	1.0990	2.1533	3.6836		1.7790	1.7790	2.5067	2.5067	4.5341
H5	1.0998	2.1567	2.8767	1.7790		1.7765	2.5068	3.0745	4.0059
H6	1.0998	2.1567	2.8767	1.7790	1.7765		3.0745	2.5068	4.0059
H7	2.1540	1.0988	2.4091	2.5067	2.5068	3.0745		1.7837	2.6392
H8	2.1540	1.0988	2.4091	2.5067	3.0745	2.5068	1.7837		2.6392
H9	3.6977	2.3962	1.3555	4.5341	4.0059	4.0059	2.6392	2.6392

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.926	C1	C2	H7	110.898
C1	C2	H8	110.898	C2	C1	H4	110.833
C2	C1	H5	111.054	C2	C1	H6	111.054
C2	S3	H9	97.289	S3	C2	H7	109.289
S3	C2	H8	109.289	H4	C1	H5	108.012
H4	C1	H6	108.012	H5	C1	H6	107.739
H7	C2	H8	108.517

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.349
2	C	-0.251
3	S	-0.153
4	H	0.122
5	H	0.126
6	H	0.126
7	H	0.138
8	H	0.138
9	H	0.104

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

	x	y	z	Total
	0.015	1.634	0.000	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.022	-0.172	0.000
y	-0.172	-28.305	0.000
z	0.000	0.000	-29.039

Traceless
	x	y	z
x	3.650	-0.172	0.000
y	-0.172	-1.274	0.000
z	0.000	0.000	-2.376

Polar
3z²-r²	-4.752
x²-y²	3.283
xy	-0.172
xz	0.000
yz	0.000

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

	x	y	z
x	7.637	0.896	0.000
y	0.896	7.067	0.000
z	0.000	0.000	5.396

<r²> (average value of r²) Å²

<r²>	81.877
(<r²>)^1/2	9.049

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-476.591314
Energy at 298.15K	-476.597564
HF Energy	-476.591314
Nuclear repulsion energy	107.927640

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3026	11.33
2	A	3041	3008	12.23
3	A	3027	2994	5.71
4	A	2987	2955	10.40
5	A	2962	2930	17.61
6	A	2615	2586	1.95
7	A	1420	1404	4.92
8	A	1409	1394	14.36
9	A	1401	1386	3.03
10	A	1338	1324	10.24
11	A	1241	1227	11.59
12	A	1222	1209	3.80
13	A	1087	1075	2.75
14	A	1047	1035	3.06
15	A	968	957	6.78
16	A	839	829	7.24
17	A	717	709	2.95
18	A	664	657	2.35
19	A	324	320	2.46
20	A	257	254	1.10
21	A	211	208	14.55

Unscaled Zero Point Vibrational Energy (zpe) 15917.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15743.7 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/cc-pVTZ

A	B	C
0.96646	0.18035	0.16507

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.347	-0.056
C2	0.492	0.641	0.093
S3	-1.149	-0.097	-0.078
H4	2.591	0.152	0.002
H5	1.575	-1.105	0.740
H6	1.544	-0.874	-1.017
H7	0.548	1.181	1.049
H8	0.525	1.401	-0.702
H9	-1.026	-0.963	0.959

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5000	2.7718	1.1010	1.1000	1.0986	2.1645	2.1568	2.8924
C2	1.5000		1.8075	2.1573	2.1536	2.1526	1.0992	1.1002	2.3719
S3	2.7718	1.8075		3.7494	3.0172	2.9559	2.4046	2.3310	1.3565
H4	1.1010	2.1573	3.7494		1.7772	1.7856	2.5160	2.5151	3.9043
H5	1.1000	2.1536	3.0172	1.7772		1.7729	2.5248	3.0757	2.6138
H6	1.0986	2.1526	2.9559	1.7856	1.7729		3.0795	2.5126	3.2432
H7	2.1645	1.0992	2.4046	2.5160	2.5248	3.0795		1.7644	2.6610
H8	2.1568	1.1002	2.3310	2.5151	3.0757	2.5126	1.7644		3.2787
H9	2.8924	2.3719	1.3565	3.9043	2.6138	3.2432	2.6610	3.2787

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.540	C1	C2	H7	111.843
C1	C2	H8	111.156	C2	C1	H4	111.145
C2	C1	H5	110.912	C2	C1	H6	110.916
C2	S3	H9	96.075	S3	C2	H7	109.208
S3	C2	H8	103.914	H4	C1	H5	107.695
H4	C1	H6	108.543	H5	C1	H6	107.486
H7	C2	H8	106.682

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.340
2	C	-0.258
3	S	-0.145
4	H	0.118
5	H	0.118
6	H	0.130
7	H	0.143
8	H	0.135
9	H	0.100

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

	x	y	z	Total
	1.519	0.108	0.672	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.222	1.267	-0.602
y	1.267	-27.177	-1.676
z	-0.602	-1.676	-27.195

Traceless
	x	y	z
x	-2.036	1.267	-0.602
y	1.267	1.032	-1.676
z	-0.602	-1.676	1.004

Polar
3z²-r²	2.008
x²-y²	-2.045
xy	1.267
xz	-0.602
yz	-1.676

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

	x	y	z
x	8.194	0.354	0.031
y	0.354	6.262	-0.288
z	0.031	-0.288	5.879

<r²> (average value of r²) Å²

<r²>	82.656
(<r²>)^1/2	9.092

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3CH2SH (ethanethiol)

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)