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/SDD

	hartrees
Energy at 0K	-476.672738
Energy at 298.15K	-476.679114
HF Energy	-476.672738
Nuclear repulsion energy	106.046794

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2963	70.11
2	A'	3273	2947	14.21
3	A'	3206	2886	43.43
4	A'	2667	2401	36.36
5	A'	1651	1487	5.19
6	A'	1642	1478	3.82
7	A'	1574	1417	8.30
8	A'	1452	1307	48.73
9	A'	1214	1093	3.98
10	A'	1079	971	6.76
11	A'	918	826	5.52
12	A'	665	598	7.51
13	A'	327	294	4.93
14	A"	3346	3013	50.75
15	A"	3299	2971	22.91
16	A"	1643	1479	11.08
17	A"	1398	1258	0.93
18	A"	1164	1048	0.01
19	A"	874	787	5.23
20	A"	265	238	1.56
21	A"	186	168	32.66

Unscaled Zero Point Vibrational Energy (zpe) 17564.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15815.4 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/SDD

A	B	C
0.94786	0.17516	0.15637

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.730	0.000
C2	0.000	0.859	0.000
S3	-0.757	-0.868	0.000
H4	1.978	1.716	0.000
H5	1.872	0.199	0.878
H6	1.872	0.199	-0.878
H7	-0.346	1.379	0.879
H8	-0.346	1.379	-0.879
H9	-2.065	-0.524	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5301	2.7857	1.0846	1.0831	1.0831	2.1662	2.1662	3.8024
C2	1.5301		1.8852	2.1553	2.1699	2.1699	1.0785	1.0785	2.4850
S3	2.7857	1.8852		3.7620	2.9695	2.9695	2.4473	2.4473	1.3524
H4	1.0846	2.1553	3.7620		1.7557	1.7557	2.5069	2.5069	4.6214
H5	1.0831	2.1699	2.9695	1.7557		1.7555	2.5117	3.0652	4.0974
H6	1.0831	2.1699	2.9695	1.7557	1.7555		3.0652	2.5117	4.0974
H7	2.1662	1.0785	2.4473	2.5069	2.5117	3.0652		1.7584	2.7108
H8	2.1662	1.0785	2.4473	2.5069	3.0652	2.5117	1.7584		2.7108
H9	3.8024	2.4850	1.3524	4.6214	4.0974	4.0974	2.7108	2.7108

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.859	C1	C2	H7	111.101
C1	C2	H8	111.101	C2	C1	H4	109.858
C2	C1	H5	111.119	C2	C1	H6	111.119
C2	S3	H9	98.940	S3	C2	H7	108.235
S3	C2	H8	108.235	H4	C1	H5	108.183
H4	C1	H6	108.183	H5	C1	H6	108.278
H7	C2	H8	109.221

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	C	-0.519
3	S	-0.056
4	H	0.184
5	H	0.196
6	H	0.196
7	H	0.218
8	H	0.218
9	H	0.069

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

	x	y	z	Total
	-0.084	2.168	0.000	2.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.991	-0.179	0.000
y	-0.179	-29.287	0.000
z	0.000	0.000	-29.110

Traceless
	x	y	z
x	4.208	-0.179	0.000
y	-0.179	-2.237	0.000
z	0.000	0.000	-1.971

Polar
3z²-r²	-3.941
x²-y²	4.297
xy	-0.179
xz	0.000
yz	0.000

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

	x	y	z
x	6.131	1.032	0.000
y	1.032	5.956	0.000
z	0.000	0.000	3.609

<r²> (average value of r²) Å²

<r²>	85.758
(<r²>)^1/2	9.261

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-476.673093
Energy at 298.15K	-476.679522
HF Energy	-476.673093
Nuclear repulsion energy	105.791807

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3013	36.91
2	A	3298	2970	29.00
3	A	3282	2955	78.94
4	A	3269	2943	5.05
5	A	3198	2879	44.90
6	A	2667	2401	30.29
7	A	1648	1484	5.64
8	A	1641	1477	12.48
9	A	1633	1471	3.95
10	A	1572	1416	6.80
11	A	1450	1306	25.20
12	A	1404	1264	2.99
13	A	1234	1111	11.16
14	A	1176	1059	2.06
15	A	1075	968	10.70
16	A	939	846	12.39
17	A	806	726	2.24
18	A	659	594	12.66
19	A	348	314	1.68
20	A	269	242	1.68
21	A	213	192	31.15

Unscaled Zero Point Vibrational Energy (zpe) 17562.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15813.4 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/SDD

A	B	C
0.95099	0.16956	0.15559

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.660	-0.363	-0.052
C2	0.530	0.657	0.091
S3	-1.186	-0.098	-0.082
H4	2.623	0.134	0.017
H5	1.615	-1.113	0.730
H6	1.605	-0.870	-1.007
H7	0.575	1.169	1.039
H8	0.567	1.395	-0.695
H9	-1.151	-0.918	0.993

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5293	2.8582	1.0857	1.0842	1.0825	2.1719	2.1681	3.0498
C2	1.5293		1.8822	2.1584	2.1724	2.1663	1.0786	1.0793	2.4736
S3	2.8582	1.8822		3.8166	3.0880	3.0396	2.4417	2.3829	1.3524
H4	1.0857	2.1584	3.8166		1.7547	1.7583	2.5122	2.5143	4.0374
H5	1.0842	2.1724	3.0880	1.7547		1.7543	2.5273	3.0695	2.7857
H6	1.0825	2.1663	3.0396	1.7583	1.7543		3.0670	2.5109	3.4055
H7	2.1719	1.0786	2.4417	2.5122	2.5273	3.0670		1.7490	2.7088
H8	2.1681	1.0793	2.3829	2.5143	3.0695	2.5109	1.7490		3.3396
H9	3.0498	2.4736	1.3524	4.0374	2.7857	3.4055	2.7088	3.3396

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.417	C1	C2	H7	111.612
C1	C2	H8	111.264	C2	C1	H4	110.100
C2	C1	H5	111.306	C2	C1	H6	110.919
C2	S3	H9	98.440	S3	C2	H7	108.020
S3	C2	H8	103.826	H4	C1	H5	107.920
H4	C1	H6	108.369	H5	C1	H6	108.119
H7	C2	H8	108.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.496
2	C	-0.529
3	S	-0.044
4	H	0.181
5	H	0.178
6	H	0.198
7	H	0.220
8	H	0.230
9	H	0.062

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

	x	y	z	Total
	2.010	0.061	1.017	2.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.149	1.499	-1.303
y	1.499	-27.429	-1.522
z	-1.303	-1.522	-27.380

Traceless
	x	y	z
x	-2.745	1.499	-1.303
y	1.499	1.335	-1.522
z	-1.303	-1.522	1.409

Polar
3z²-r²	2.819
x²-y²	-2.720
xy	1.499
xz	-1.303
yz	-1.522

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

	x	y	z
x	6.496	0.867	0.105
y	0.867	4.651	-0.638
z	0.105	-0.638	4.528

<r²> (average value of r²) Å²

<r²>	86.415
(<r²>)^1/2	9.296

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)