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/LANL2DZ

	hartrees
Energy at 0K	-89.077950
Energy at 298.15K	-89.084321
HF Energy	-89.077950
Nuclear repulsion energy	64.564731

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2964	69.19
2	A'	3274	2946	17.10
3	A'	3207	2886	43.54
4	A'	2708	2437	35.95
5	A'	1651	1485	5.23
6	A'	1642	1478	3.87
7	A'	1574	1417	8.01
8	A'	1454	1308	49.46
9	A'	1213	1092	3.87
10	A'	1079	971	6.68
11	A'	916	824	6.06
12	A'	670	603	6.86
13	A'	327	295	5.10
14	A"	3348	3013	53.17
15	A"	3301	2971	23.46
16	A"	1642	1478	10.20
17	A"	1397	1257	1.40
18	A"	1164	1048	0.01
19	A"	872	785	5.68
20	A"	262	236	1.87
21	A"	184	166	34.73

Unscaled Zero Point Vibrational Energy (zpe) 17589.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15829.0 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/LANL2DZ

A	B	C
0.94922	0.17464	0.15599

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	-0.335	0.000
C2	0.000	0.588	0.000
S3	-1.566	-0.465	0.000
H4	2.129	0.257	0.000
H5	1.231	-0.969	0.878
H6	1.231	-0.969	-0.878
H7	-0.014	1.213	0.879
H8	-0.014	1.213	-0.879
H9	-2.489	0.525	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5303	2.7900	1.0845	1.0830	1.0830	2.1665	2.1665	3.8077
C2	1.5303		1.8871	2.1546	2.1704	2.1704	1.0786	1.0786	2.4894
S3	2.7900	1.8871		3.7653	2.9747	2.9747	2.4484	2.4484	1.3529
H4	1.0845	2.1546	3.7653		1.7557	1.7557	2.5061	2.5061	4.6255
H5	1.0830	2.1704	2.9747	1.7557		1.7555	2.5125	3.0657	4.1034
H6	1.0830	2.1704	2.9747	1.7557	1.7555		3.0657	2.5125	4.1034
H7	2.1665	1.0786	2.4484	2.5061	2.5125	3.0657		1.7581	2.7142
H8	2.1665	1.0786	2.4484	2.5061	3.0657	2.5125	1.7581		2.7142
H9	3.8077	2.4894	1.3529	4.6255	4.1034	4.1034	2.7142	2.7142

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.005	C1	C2	H7	111.105
C1	C2	H8	111.105	C2	C1	H4	109.800
C2	C1	H5	111.145	C2	C1	H6	111.145
C2	S3	H9	99.074	S3	C2	H7	108.180
S3	C2	H8	108.180	H4	C1	H5	108.186
H4	C1	H6	108.186	H5	C1	H6	108.278
H7	C2	H8	109.174

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	C	-0.513
3	S	-0.043
4	H	0.181
5	H	0.193
6	H	0.193
7	H	0.215
8	H	0.215
9	H	0.056

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

	x	y	z	Total
	1.161	1.943	0.000	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.750	-3.150	0.000
y	-3.150	-27.738	0.000
z	0.000	0.000	-28.446

Traceless
	x	y	z
x	1.342	-3.150	0.000
y	-3.150	-0.140	0.000
z	0.000	0.000	-1.202

Polar
3z²-r²	-2.404
x²-y²	0.987
xy	-3.150
xz	0.000
yz	0.000

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

	x	y	z
x	7.048	0.397	0.000
y	0.397	5.105	0.000
z	0.000	0.000	3.267

<r²> (average value of r²) Å²

<r²>	66.974
(<r²>)^1/2	8.184

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-89.078316
Energy at 298.15K	-89.084740
HF Energy	-89.078316
Nuclear repulsion energy	64.639665

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3013	37.18
2	A	3300	2970	30.59
3	A	3284	2955	81.35
4	A	3271	2943	4.76
5	A	3199	2879	44.69
6	A	2712	2440	30.58
7	A	1647	1482	5.78
8	A	1640	1476	12.42
9	A	1633	1470	3.90
10	A	1573	1415	6.20
11	A	1453	1308	24.86
12	A	1404	1263	3.26
13	A	1234	1110	11.95
14	A	1175	1057	2.12
15	A	1075	967	10.50
16	A	939	845	13.12
17	A	805	725	2.45
18	A	665	598	12.07
19	A	348	313	1.70
20	A	266	239	1.65
21	A	211	190	32.18

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ

A	B	C
0.95177	0.16917	0.15526

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.662	-0.363	-0.052
C2	0.531	0.656	0.091
S3	-1.187	-0.097	-0.082
H4	2.623	0.136	0.017
H5	1.618	-1.113	0.730
H6	1.608	-0.870	-1.007
H7	0.576	1.168	1.040
H8	0.569	1.396	-0.694
H9	-1.156	-0.923	0.989

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5298	2.8617	1.0857	1.0843	1.0825	2.1718	2.1684	3.0560
C2	1.5298		1.8837	2.1578	2.1730	2.1674	1.0787	1.0792	2.4788
S3	2.8617	1.8837		3.8190	3.0924	3.0442	2.4427	2.3844	1.3525
H4	1.0857	2.1578	3.8190		1.7547	1.7584	2.5107	2.5128	4.0438
H5	1.0843	2.1730	3.0924	1.7547		1.7543	2.5268	3.0698	2.7933
H6	1.0825	2.1674	3.0442	1.7584	1.7543		3.0674	2.5125	3.4102
H7	2.1718	1.0787	2.4427	2.5107	2.5268	3.0674		1.7489	2.7152
H8	2.1684	1.0792	2.3844	2.5128	3.0698	2.5125	1.7489		3.3439
H9	3.0560	2.4788	1.3525	4.0438	2.7933	3.4102	2.7152	3.3439

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.528	C1	C2	H7	111.556
C1	C2	H8	111.255	C2	C1	H4	110.017
C2	C1	H5	111.317	C2	C1	H6	110.971
C2	S3	H9	98.654	S3	C2	H7	107.982
S3	C2	H8	103.835	H4	C1	H5	107.928
H4	C1	H6	108.383	H5	C1	H6	108.118
H7	C2	H8	108.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.526
3	S	-0.029
4	H	0.179
5	H	0.174
6	H	0.195
7	H	0.218
8	H	0.225
9	H	0.049

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

	x	y	z	Total
	2.113	0.058	1.035	2.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.573	1.549	-1.336
y	1.549	-26.691	-1.558
z	-1.336	-1.558	-26.688

Traceless
	x	y	z
x	-2.884	1.549	-1.336
y	1.549	1.439	-1.558
z	-1.336	-1.558	1.444

Polar
3z²-r²	2.889
x²-y²	-2.882
xy	1.549
xz	-1.336
yz	-1.558

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

	x	y	z
x	6.490	0.982	0.209
y	0.982	4.493	-0.774
z	0.209	-0.774	4.422

<r²> (average value of r²) Å²

<r²>	71.875
(<r²>)^1/2	8.478

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)