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/CEP-31G*

	hartrees
Energy at 0K	-24.401289
Energy at 298.15K	-24.407707
HF Energy	-24.401289
Nuclear repulsion energy	44.200192

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	2956	76.56
2	A'	3263	2930	36.64
3	A'	3223	2895	46.92
4	A'	2892	2597	26.08
5	A'	1631	1465	1.26
6	A'	1623	1457	2.90
7	A'	1548	1390	1.57
8	A'	1432	1286	59.61
9	A'	1208	1084	3.19
10	A'	1060	952	2.00
11	A'	946	850	3.64
12	A'	732	658	4.27
13	A'	322	290	2.84
14	A"	3326	2987	84.01
15	A"	3296	2959	14.40
16	A"	1620	1455	5.71
17	A"	1373	1233	0.51
18	A"	1134	1018	0.59
19	A"	839	753	2.29
20	A"	271	243	3.47
21	A"	206	185	24.83

Unscaled Zero Point Vibrational Energy (zpe) 17617.9 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15820.9 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/CEP-31G*

A	B	C
0.95405	0.17958	0.16019

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-0.098	0.000
C2	0.000	0.610	0.000
S3	-1.335	-0.651	0.000
H4	2.166	0.645	0.000
H5	1.481	-0.725	0.885
H6	1.481	-0.725	-0.885
H7	-0.102	1.236	0.884
H8	-0.102	1.236	-0.884
H9	-2.378	0.187	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5384	2.7568	1.0919	1.0909	1.0909	2.1710	2.1710	3.7545
C2	1.5384		1.8363	2.1662	2.1821	2.1821	1.0877	1.0877	2.4153
S3	2.7568	1.8363		3.7330	2.9532	2.9532	2.4210	2.4210	1.3377
H4	1.0919	2.1662	3.7330		1.7690	1.7690	2.5044	2.5044	4.5669
H5	1.0909	2.1821	2.9532	1.7690		1.7697	2.5203	3.0791	4.0633
H6	1.0909	2.1821	2.9532	1.7690	1.7697		3.0791	2.5203	4.0633
H7	2.1710	1.0877	2.4210	2.5044	2.5203	3.0791		1.7681	2.6576
H8	2.1710	1.0877	2.4210	2.5044	3.0791	2.5203	1.7681		2.6576
H9	3.7545	2.4153	1.3377	4.5669	4.0633	4.0633	2.6576	2.6576

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.232	C1	C2	H7	110.344
C1	C2	H8	110.344	C2	C1	H4	109.721
C2	C1	H5	111.035	C2	C1	H6	111.035
C2	S3	H9	97.864	S3	C2	H7	109.082
S3	C2	H8	109.082	H4	C1	H5	108.277
H4	C1	H6	108.277	H5	C1	H6	108.407
H7	C2	H8	108.729

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.207
3	S	-0.202
4	H	0.126
5	H	0.122
6	H	0.122
7	H	0.126
8	H	0.126
9	H	0.101

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

	x	y	z	Total
	0.628	1.791	0.000	1.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.005	-2.195	0.000
y	-2.195	-27.574	0.000
z	0.000	0.000	-28.288

Traceless
	x	y	z
x	2.926	-2.195	0.000
y	-2.195	-0.927	0.000
z	0.000	0.000	-1.999

Polar
3z²-r²	-3.998
x²-y²	2.569
xy	-2.195
xz	0.000
yz	0.000

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

	x	y	z
x	6.627	0.652	0.000
y	0.652	5.273	0.000
z	0.000	0.000	3.786

<r²> (average value of r²) Å²

<r²>	61.501
(<r²>)^1/2	7.842

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-24.401385
Energy at 298.15K	-24.407839
HF Energy	-24.401385
Nuclear repulsion energy	44.253461

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	2987	73.61
2	A	3298	2962	22.10
3	A	3280	2946	88.72
4	A	3265	2932	17.84
5	A	3217	2889	54.03
6	A	2892	2597	23.84
7	A	1624	1458	1.96
8	A	1617	1452	6.66
9	A	1611	1446	0.91
10	A	1545	1387	0.60
11	A	1438	1291	33.92
12	A	1386	1244	3.86
13	A	1221	1097	14.92
14	A	1152	1035	0.28
15	A	1054	946	5.27
16	A	941	845	9.22
17	A	784	704	1.24
18	A	722	649	8.01
19	A	347	311	2.16
20	A	273	245	2.42
21	A	224	201	21.23

Unscaled Zero Point Vibrational Energy (zpe) 17607.9 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15811.9 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/CEP-31G*

A	B	C
0.95745	0.17378	0.15930

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.650	-0.354	-0.051
C2	0.495	0.652	0.090
S3	-1.168	-0.102	-0.080
H4	2.609	0.164	0.029
H5	1.609	-1.112	0.734
H6	1.608	-0.861	-1.016
H7	0.549	1.181	1.039
H8	0.538	1.396	-0.704
H9	-1.103	-0.921	0.976

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5381	2.8294	1.0933	1.0919	1.0901	2.1809	2.1739	2.9929
C2	1.5381		1.8338	2.1702	2.1827	2.1793	1.0878	1.0886	2.4109
S3	2.8294	1.8338		3.7880	3.0649	3.0263	2.4178	2.3541	1.3379
H4	1.0933	2.1702	3.7880		1.7680	1.7734	2.5090	2.5187	3.9820
H5	1.0919	2.1827	3.0649	1.7680		1.7676	2.5435	3.0825	2.7296
H6	1.0901	2.1793	3.0263	1.7734	1.7676		3.0840	2.5177	3.3649
H7	2.1809	1.0878	2.4178	2.5090	2.5435	3.0840		1.7554	2.6739
H8	2.1739	1.0886	2.3541	2.5187	3.0825	2.5177	1.7554		3.2986
H9	2.9929	2.4109	1.3379	3.9820	2.7296	3.3649	2.6739	3.2986

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.811	C1	C2	H7	111.149
C1	C2	H8	110.548	C2	C1	H4	109.973
C2	C1	H5	111.051	C2	C1	H6	110.886
C2	S3	H9	97.727	S3	C2	H7	109.011
S3	C2	H8	104.421	H4	C1	H5	108.005
H4	C1	H6	108.626	H5	C1	H6	108.211
H7	C2	H8	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	C	-0.216
3	S	-0.187
4	H	0.115
5	H	0.106
6	H	0.128
7	H	0.134
8	H	0.123
9	H	0.086

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

	x	y	z	Total
	1.746	0.059	0.901	1.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.852	1.635	-0.953
y	1.635	-26.405	-1.865
z	-0.953	-1.865	-26.041

Traceless
	x	y	z
x	-2.629	1.635	-0.953
y	1.635	1.041	-1.865
z	-0.953	-1.865	1.587

Polar
3z²-r²	3.175
x²-y²	-2.447
xy	1.635
xz	-0.953
yz	-1.865

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

	x	y	z
x	6.592	0.591	0.140
y	0.591	4.770	-0.409
z	0.140	-0.409	4.416

<r²> (average value of r²) Å²

<r²>	63.411
(<r²>)^1/2	7.963

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)