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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-476.757620
Energy at 298.15K	-476.764045
HF Energy	-476.757620
Nuclear repulsion energy	107.675096

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2937	39.37
2	A'	3210	2906	20.44
3	A'	3174	2874	25.87
4	A'	2863	2592	6.90
5	A'	1621	1468	1.07
6	A'	1613	1461	3.34
7	A'	1538	1392	1.24
8	A'	1424	1289	43.61
9	A'	1201	1088	2.45
10	A'	1053	953	2.76
11	A'	939	850	2.40
12	A'	723	655	3.01
13	A'	325	294	2.32
14	A"	3269	2960	34.31
15	A"	3241	2935	5.20
16	A"	1611	1459	5.91
17	A"	1374	1244	0.26
18	A"	1133	1026	0.29
19	A"	845	765	2.32
20	A"	271	245	2.06
21	A"	199	180	18.31

Unscaled Zero Point Vibrational Energy (zpe) 17434.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15787.0 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 HF/6-31G(2df,p)

A	B	C
0.97247	0.18145	0.16208

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.693	0.000
C2	0.000	0.824	0.000
S3	-0.758	-0.835	0.000
H4	1.974	1.679	0.000
H5	1.866	0.160	0.879
H6	1.866	0.160	-0.879
H7	-0.333	1.361	0.879
H8	-0.333	1.361	-0.879
H9	-2.031	-0.461	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.7423	1.0856	1.0850	1.0850	2.1564	2.1564	3.7336
C2	1.5250		1.8240	2.1513	2.1668	2.1668	1.0823	1.0823	2.4037
S3	2.7423	1.8240		3.7125	2.9403	2.9403	2.4031	2.4031	1.3276
H4	1.0856	2.1513	3.7125		1.7583	1.7583	2.4895	2.4895	4.5413
H5	1.0850	2.1668	2.9403	1.7583		1.7587	2.5052	3.0607	4.0430
H6	1.0850	2.1668	2.9403	1.7583	1.7587		3.0607	2.5052	4.0430
H7	2.1564	1.0823	2.4031	2.4895	2.5052	3.0607		1.7579	2.6411
H8	2.1564	1.0823	2.4031	2.4895	3.0607	2.5052	1.7579		2.6411
H9	3.7336	2.4037	1.3276	4.5413	4.0430	4.0430	2.6411	2.6411

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.613	C1	C2	H7	110.438
C1	C2	H8	110.438	C2	C1	H4	109.842
C2	C1	H5	111.110	C2	C1	H6	111.110
C2	S3	H9	98.169	S3	C2	H7	108.857
S3	C2	H8	108.857	H4	C1	H5	108.203
H4	C1	H6	108.203	H5	C1	H6	108.275
H7	C2	H8	108.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.257
3	S	-0.240
4	H	0.145
5	H	0.153
6	H	0.153
7	H	0.155
8	H	0.155
9	H	0.157

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

	x	y	z	Total
	0.039	1.814	0.000	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.828	-0.276	0.000
y	-0.276	-28.400	0.000
z	0.000	0.000	-29.010

Traceless
	x	y	z
x	3.877	-0.276	0.000
y	-0.276	-1.481	0.000
z	0.000	0.000	-2.396

Polar
3z²-r²	-4.792
x²-y²	3.572
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	6.352	0.817	0.000
y	0.817	6.066	0.000
z	0.000	0.000	4.901

<r²> (average value of r²) Å²

<r²>	83.357
(<r²>)^1/2	9.130

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-476.758140
Energy at 298.15K	-476.764621
HF Energy	-476.758140
Nuclear repulsion energy	107.432988

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2958	37.32
2	A	3244	2937	6.82
3	A	3232	2926	41.59
4	A	3207	2904	11.47
5	A	3168	2868	31.44
6	A	2858	2588	5.61
7	A	1615	1463	1.50
8	A	1609	1457	6.55
9	A	1599	1448	0.92
10	A	1537	1391	1.42
11	A	1431	1295	27.65
12	A	1387	1256	2.49
13	A	1219	1104	10.74
14	A	1148	1039	0.25
15	A	1048	949	4.84
16	A	942	853	7.39
17	A	786	712	0.98
18	A	712	645	5.84
19	A	351	318	1.61
20	A	275	249	2.35
21	A	227	205	16.80

Unscaled Zero Point Vibrational Energy (zpe) 17430.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15782.9 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 HF/6-31G(2df,p)

A	B	C
0.97707	0.17570	0.16126

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.350	-0.051
C2	0.493	0.642	0.090
S3	-1.161	-0.100	-0.080
H4	2.594	0.168	0.026
H5	1.606	-1.102	0.731
H6	1.601	-0.857	-1.008
H7	0.545	1.169	1.034
H8	0.534	1.387	-0.697
H9	-1.106	-0.917	0.965

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5235	2.8135	1.0870	1.0855	1.0841	2.1641	2.1583	2.9840
C2	1.5235		1.8208	2.1542	2.1656	2.1631	1.0826	1.0839	2.3992
S3	2.8135	1.8208		3.7658	3.0523	3.0103	2.4003	2.3376	1.3281
H4	1.0870	2.1542	3.7658		1.7569	1.7625	2.4927	2.4997	3.9689
H5	1.0855	2.1656	3.0523	1.7569		1.7561	2.5242	3.0627	2.7285
H6	1.0841	2.1631	3.0103	1.7625	1.7561		3.0640	2.5042	3.3506
H7	2.1641	1.0826	2.4003	2.4927	2.5242	3.0640		1.7443	2.6613
H8	2.1583	1.0839	2.3376	2.4997	3.0627	2.5042	1.7443		3.2806
H9	2.9840	2.3992	1.3281	3.9689	2.7285	3.3506	2.6613	3.2806

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.259	C1	C2	H7	111.159
C1	C2	H8	110.605	C2	C1	H4	110.102
C2	C1	H5	111.094	C2	C1	H6	110.982
C2	S3	H9	98.044	S3	C2	H7	108.853
S3	C2	H8	104.291	H4	C1	H5	107.937
H4	C1	H6	108.551	H5	C1	H6	108.076
H7	C2	H8	107.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	C	-0.263
3	S	-0.238
4	H	0.139
5	H	0.138
6	H	0.153
7	H	0.158
8	H	0.160
9	H	0.156

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

	x	y	z	Total
	1.659	0.126	0.772	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.375	1.411	-0.826
y	1.411	-27.135	-1.728
z	-0.826	-1.728	-26.949

Traceless
	x	y	z
x	-2.332	1.411	-0.826
y	1.411	1.026	-1.728
z	-0.826	-1.728	1.306

Polar
3z²-r²	2.611
x²-y²	-2.239
xy	1.411
xz	-0.826
yz	-1.728

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

	x	y	z
x	6.830	0.399	-0.023
y	0.399	5.368	-0.191
z	-0.023	-0.191	5.135

<r²> (average value of r²) Å²

<r²>	83.915
(<r²>)^1/2	9.161

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)