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	hartrees
Energy at 0K	-532.219971
Energy at 298.15K
HF Energy	-532.219971
Nuclear repulsion energy	154.255133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3672	30.23
2	A	3532	3532	31.28
3	A	3170	3170	3.70
4	A	3078	3078	12.86
5	A	3016	3016	24.00
6	A	1636	1636	157.22
7	A	1477	1477	7.11
8	A	1470	1470	13.56
9	A	1394	1394	94.85
10	A	1373	1373	146.19
11	A	1319	1319	47.35
12	A	1020	1020	0.88
13	A	1014	1014	23.81
14	A	981	981	8.10
15	A	730	730	7.33
16	A	618	618	5.29
17	A	503	503	6.70
18	A	411	411	1.22
19	A	365	365	2.26
20	A	342	342	149.29
21	A	18	18	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.001
S2	-1.372	-0.120	0.000
C3	1.247	-1.108	-0.000
N4	0.873	1.275	0.000
H5	0.692	-2.048	-0.030
H6	1.917	-1.052	-0.872
H7	1.871	-1.083	0.907
H8	1.879	1.385	-0.001
H9	0.293	2.104	0.003

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6656	1.5117	1.3522	2.1444	2.1576	2.1547	2.0750	2.0461
S2	1.6656		2.7988	2.6431	2.8241	3.5279	3.5019	3.5825	2.7778
C3	1.5117	2.7988		2.4120	1.0914	1.1010	1.1010	2.5719	3.3503
N4	1.3522	2.6431	2.4120		3.3274	2.6951	2.7164	1.0120	1.0117
H5	2.1444	2.8241	1.0914	3.3274		1.7891	1.7877	3.6320	4.1704
H6	2.1576	3.5279	1.1010	2.6951	1.7891		1.7793	2.5879	3.6552
H7	2.1547	3.5019	1.1010	2.7164	1.7877	1.7793		2.6301	3.6693
H8	2.0750	3.5825	2.5719	1.0120	3.6320	2.5879	2.6301		1.7415
H9	2.0461	2.7778	3.3503	1.0117	4.1704	3.6552	3.6693	1.7415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.883	C1	C3	H6	110.357
C1	C3	H7	110.127	C1	N4	H8	122.060
C1	N4	H9	119.187	S2	C1	C3	123.423
S2	C1	N4	121.941	C3	C1	N4	114.636
H5	C3	H6	109.379	H5	C3	H7	109.253
H6	C3	H7	107.805	H8	N4	H9	118.753

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.118
2	S	-0.707
3	C	0.868
4	N	-0.136
5	H	-0.306
6	H	0.065
7	H	0.088
8	H	0.030
9	H	-0.019

	x	y	z	Total
	4.375	1.396	0.006	4.593
CHELPG
AIM
ESP

	x	y	z
x	11.607	0.569	0.003
y	0.569	9.313	-0.001
z	0.003	-0.001	6.633

<r²>	109.517
(<r²>)^1/2	10.465

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)