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 B3PW91/TZVP

	hartrees
Energy at 0K	-477.989106
Energy at 298.15K
HF Energy	-477.989106
Nuclear repulsion energy	107.182170

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3006	22.67
2	A'	3069	2959	21.95
3	A'	3045	2936	20.35
4	A'	2681	2585	7.73
5	A'	1501	1447	3.16
6	A'	1488	1434	2.43
7	A'	1415	1365	6.20
8	A'	1304	1258	38.59
9	A'	1115	1075	1.54
10	A'	1002	966	3.88
11	A'	860	830	1.59
12	A'	677	653	1.44
13	A'	301	290	2.77
14	A"	3134	3022	27.82
15	A"	3110	2999	0.15
16	A"	1490	1437	10.65
17	A"	1270	1225	1.10
18	A"	1046	1009	0.48
19	A"	792	764	3.89
20	A"	258	249	0.85
21	A"	174	168	21.10

Unscaled Zero Point Vibrational Energy (zpe) 16424.1 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15837.8 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 B3PW91/TZVP

A	B	C
0.95867	0.18069	0.16122

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.701	0.000
C2	0.000	0.833	0.000
S3	-0.754	-0.845	0.000
H4	1.975	1.691	0.000
H5	1.865	0.166	0.884
H6	1.865	0.166	-0.884
H7	-0.338	1.372	0.886
H8	-0.338	1.372	-0.886
H9	-2.043	-0.446	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.7438	1.0928	1.0922	1.0922	2.1584	2.1584	3.7366
C2	1.5184		1.8394	2.1536	2.1689	2.1689	1.0908	1.0908	2.4106
S3	2.7438	1.8394		3.7257	2.9428	2.9428	2.4236	2.4236	1.3498
H4	1.0928	2.1536	3.7257		1.7670	1.7670	2.4971	2.4971	4.5515
H5	1.0922	2.1689	2.9428	1.7670		1.7688	2.5110	3.0724	4.0532
H6	1.0922	2.1689	2.9428	1.7670	1.7688		3.0724	2.5110	4.0532
H7	2.1584	1.0908	2.4236	2.4971	2.5110	3.0724		1.7721	2.6458
H8	2.1584	1.0908	2.4236	2.4971	3.0724	2.5110	1.7721		2.6458
H9	3.7366	2.4106	1.3498	4.5515	4.0532	4.0532	2.6458	2.6458

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.225	C1	C2	H7	110.556
C1	C2	H8	110.556	C2	C1	H4	110.060
C2	C1	H5	111.313	C2	C1	H6	111.313
C2	S3	H9	97.003	S3	C2	H7	108.912
S3	C2	H8	108.912	H4	C1	H5	107.939
H4	C1	H6	107.939	H5	C1	H6	108.146
H7	C2	H8	108.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.266
3	S	-0.141
4	H	0.130
5	H	0.134
6	H	0.134
7	H	0.148
8	H	0.148
9	H	0.090

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

	x	y	z	Total
	-0.056	1.759	0.000	1.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.662	-0.218	0.000
y	-0.218	-28.258	0.000
z	0.000	0.000	-28.909

Traceless
	x	y	z
x	3.922	-0.218	0.000
y	-0.218	-1.472	0.000
z	0.000	0.000	-2.450

Polar
3z²-r²	-4.899
x²-y²	3.596
xy	-0.218
xz	0.000
yz	0.000

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

	x	y	z
x	6.936	0.938	0.000
y	0.938	6.699	0.000
z	0.000	0.000	4.940

<r²> (average value of r²) Å²

<r²>	83.668
(<r²>)^1/2	9.147

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-477.989985
Energy at 298.15K	-477.996296
HF Energy	-477.989985
Nuclear repulsion energy	106.912541

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3023	26.28
2	A	3114	3002	7.06
3	A	3104	2993	23.18
4	A	3071	2962	13.62
5	A	3037	2928	26.04
6	A	2681	2585	7.11
7	A	1495	1442	3.99
8	A	1487	1434	10.79
9	A	1475	1423	2.01
10	A	1412	1361	4.97
11	A	1310	1264	20.02
12	A	1281	1235	3.87
13	A	1122	1082	7.84
14	A	1070	1031	0.29
15	A	991	956	8.57
16	A	873	842	7.77
17	A	740	713	2.21
18	A	662	638	3.85
19	A	327	315	2.07
20	A	264	255	2.31
21	A	211	203	18.25

Unscaled Zero Point Vibrational Energy (zpe) 16429.7 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15843.2 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 B3PW91/TZVP

A	B	C
0.96904	0.17430	0.16014

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	-0.350	-0.053
C2	0.503	0.641	0.091
S3	-1.168	-0.099	-0.081
H4	2.606	0.164	0.009
H5	1.615	-1.103	0.738
H6	1.591	-0.870	-1.011
H7	0.554	1.173	1.043
H8	0.539	1.394	-0.699
H9	-1.085	-0.920	0.988

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5172	2.8212	1.0944	1.0926	1.0914	2.1693	2.1620	2.9745
C2	1.5172		1.8355	2.1582	2.1671	2.1647	1.0910	1.0918	2.4007
S3	2.8212	1.8355		3.7841	3.0694	3.0121	2.4178	2.3503	1.3502
H4	1.0944	2.1582	3.7841		1.7661	1.7727	2.5093	2.5070	3.9698
H5	1.0926	2.1671	3.0694	1.7661		1.7654	2.5294	3.0748	2.7178
H6	1.0914	2.1647	3.0121	1.7727	1.7654		3.0775	2.5158	3.3413
H7	2.1693	1.0910	2.4178	2.5093	2.5294	3.0775		1.7555	2.6592
H8	2.1620	1.0918	2.3503	2.5070	3.0748	2.5158	1.7555		3.2920
H9	2.9745	2.4007	1.3502	3.9698	2.7178	3.3413	2.6592	3.2920

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.257	C1	C2	H7	111.506
C1	C2	H8	110.870	C2	C1	H4	110.406
C2	C1	H5	111.235	C2	C1	H6	111.109
C2	S3	H9	96.619	S3	C2	H7	108.736
S3	C2	H8	103.905	H4	C1	H5	107.710
H4	C1	H6	108.385	H5	C1	H6	107.868
H7	C2	H8	107.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.277
3	S	-0.132
4	H	0.121
5	H	0.119
6	H	0.136
7	H	0.154
8	H	0.146
9	H	0.085

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

	x	y	z	Total
	1.578	0.090	0.780	1.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.136	1.409	-0.816
y	1.409	-27.098	-1.727
z	-0.816	-1.727	-26.835

Traceless
	x	y	z
x	-2.169	1.409	-0.816
y	1.409	0.888	-1.727
z	-0.816	-1.727	1.282

Polar
3z²-r²	2.563
x²-y²	-2.038
xy	1.409
xz	-0.816
yz	-1.727

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

	x	y	z
x	7.613	0.478	0.088
y	0.478	5.715	-0.347
z	0.088	-0.347	5.446

<r²> (average value of r²) Å²

<r²>	84.335
(<r²>)^1/2	9.183

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)