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 TPSSh/6-31G

	hartrees
Energy at 0K	-477.973738
Energy at 298.15K
HF Energy	-477.973738
Nuclear repulsion energy	105.111495

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3010	31.56
2	A'	3092	2975	18.36
3	A'	3051	2936	25.12
4	A'	2531	2435	61.12
5	A'	1558	1499	4.57
6	A'	1536	1478	3.21
7	A'	1469	1413	6.16
8	A'	1330	1279	51.00
9	A'	1126	1083	2.02
10	A'	1016	977	7.90
11	A'	829	798	4.85
12	A'	621	597	4.57
13	A'	294	283	4.81
14	A"	3165	3045	36.70
15	A"	3135	3016	4.25
16	A"	1548	1489	9.29
17	A"	1300	1251	0.65
18	A"	1066	1026	0.05
19	A"	811	780	5.94
20	A"	246	237	1.06
21	A"	177	170	28.45

Unscaled Zero Point Vibrational Energy (zpe) 16514.5 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15888.6 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 TPSSh/6-31G

A	B	C
0.92902	0.17253	0.15400

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.749	0.000
C2	0.000	0.871	0.000
S3	-0.754	-0.886	0.000
H4	1.973	1.749	0.000
H5	1.877	0.216	0.888
H6	1.877	0.216	-0.888
H7	-0.359	1.388	0.893
H8	-0.359	1.388	-0.893
H9	-2.075	-0.499	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5279	2.8039	1.0962	1.0943	1.0943	2.1787	2.1787	3.8082
C2	1.5279		1.9122	2.1596	2.1769	2.1769	1.0921	1.0921	2.4862
S3	2.8039	1.9122		3.7925	2.9873	2.9873	2.4747	2.4747	1.3761
H4	1.0962	2.1596	3.7925		1.7743	1.7743	2.5231	2.5231	4.6301
H5	1.0943	2.1769	2.9873	1.7743		1.7751	2.5244	3.0889	4.1124
H6	1.0943	2.1769	2.9873	1.7743	1.7751		3.0889	2.5244	4.1124
H7	2.1787	1.0921	2.4747	2.5231	2.5244	3.0889		1.7851	2.7018
H8	2.1787	1.0921	2.4747	2.5231	3.0889	2.5244	1.7851		2.7018
H9	3.8082	2.4862	1.3761	4.6301	4.1124	4.1124	2.7018	2.7018

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.671	C1	C2	H7	111.433
C1	C2	H8	111.433	C2	C1	H4	109.672
C2	C1	H5	111.155	C2	C1	H6	111.155
C2	S3	H9	96.884	S3	C2	H7	107.769
S3	C2	H8	107.769	H4	C1	H5	108.184
H4	C1	H6	108.184	H5	C1	H6	108.390
H7	C2	H8	109.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.444
2	C	-0.501
3	S	-0.005
4	H	0.163
5	H	0.175
6	H	0.175
7	H	0.194
8	H	0.194
9	H	0.050

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

	x	y	z	Total
	-0.093	2.152	0.000	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.410	0.945	0.000
y	0.945	6.078	0.000
z	0.000	0.000	4.198

<r²> (average value of r²) Å²

<r²>	86.525
(<r²>)^1/2	9.302

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-477.974683
Energy at 298.15K	-477.980865
HF Energy	-477.974683
Nuclear repulsion energy	104.883070

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3047	28.40
2	A	3137	3018	10.56
3	A	3115	2997	39.13
4	A	3096	2979	9.53
5	A	3041	2926	29.98
6	A	2521	2426	55.51
7	A	1554	1495	4.07
8	A	1545	1487	11.08
9	A	1531	1473	2.92
10	A	1467	1412	4.80
11	A	1329	1279	25.02
12	A	1305	1255	3.63
13	A	1133	1090	12.51
14	A	1087	1046	0.29
15	A	1007	969	11.49
16	A	866	834	13.25
17	A	745	717	2.77
18	A	612	589	8.90
19	A	316	304	2.46
20	A	254	244	0.75
21	A	160	154	29.66

Unscaled Zero Point Vibrational Energy (zpe) 16494.1 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15869.0 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 TPSSh/6-31G

A	B	C
0.93431	0.16711	0.15329

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.367	-0.056
C2	0.545	0.661	0.094
S3	-1.199	-0.095	-0.081
H4	2.641	0.133	0.000
H5	1.626	-1.118	0.740
H6	1.595	-0.884	-1.017
H7	0.587	1.180	1.054
H8	0.574	1.407	-0.703
H9	-1.097	-0.956	0.988

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5271	2.8767	1.0976	1.0956	1.0938	2.1878	2.1807	3.0115
C2	1.5271		1.9089	2.1632	2.1793	2.1737	1.0924	1.0924	2.4725
S3	2.8767	1.9089		3.8473	3.1143	3.0509	2.4704	2.4060	1.3763
H4	1.0976	2.1632	3.8473		1.7724	1.7781	2.5350	2.5282	4.0170
H5	1.0956	2.1793	3.1143	1.7724		1.7732	2.5409	3.0930	2.7393
H6	1.0938	2.1737	3.0509	1.7781	1.7732		3.0933	2.5286	3.3584
H7	2.1878	1.0924	2.4704	2.5350	2.5409	3.0933		1.7722	2.7209
H8	2.1807	1.0924	2.4060	2.5282	3.0930	2.5286	1.7722		3.3528
H9	3.0115	2.4725	1.3763	4.0170	2.7393	3.3584	2.7209	3.3528

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.232	C1	C2	H7	112.206
C1	C2	H8	111.633	C2	C1	H4	109.937
C2	C1	H5	111.325	C2	C1	H6	110.996
C2	S3	H9	96.281	S3	C2	H7	107.663
S3	C2	H8	103.185	H4	C1	H5	107.824
H4	C1	H6	108.476	H5	C1	H6	108.177
H7	C2	H8	108.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.433
2	C	-0.511
3	S	-0.003
4	H	0.161
5	H	0.157
6	H	0.177
7	H	0.196
8	H	0.203
9	H	0.053

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

	x	y	z	Total
	2.001	0.029	0.981	2.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.895	0.605	0.068
y	0.605	5.011	-0.505
z	0.068	-0.505	4.853

<r²> (average value of r²) Å²

<r²>	87.106
(<r²>)^1/2	9.333

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: TPSSh/6-31G

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: TPSSh/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)