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	hartrees
Energy at 0K	-532.209623
Energy at 298.15K
HF Energy	-532.209623
Nuclear repulsion energy	155.349064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3569	43.31
2	A	3607	3442	53.13
3	A	3187	3040	2.42
4	A	3126	2982	12.84
5	A	3059	2918	16.10
6	A	1651	1575	185.77
7	A	1499	1430	17.65
8	A	1478	1410	19.51
9	A	1412	1347	103.59
10	A	1403	1338	147.76
11	A	1344	1282	55.42
12	A	1045	997	1.45
13	A	1021	974	9.08
14	A	995	949	28.36
15	A	753	718	7.88
16	A	637	608	12.46
17	A	507	484	8.73
18	A	435	415	1.09
19	A	383	365	170.28
20	A	377	360	8.33
21	A	69	66	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.063	-0.013
S2	-1.361	-0.113	0.000
C3	1.227	-1.106	-0.001
N4	0.878	1.264	-0.000
H5	0.784	-1.945	-0.531
H6	2.195	-0.865	-0.445
H7	1.393	-1.417	1.033
H8	1.878	1.365	-0.008
H9	0.306	2.090	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6560	1.5011	1.3395	2.1320	2.1667	2.1239	2.0571	2.0280
S2	1.6560		2.7722	2.6287	2.8701	3.6622	3.2172	3.5602	2.7628
C3	1.5011	2.7722		2.3958	1.0860	1.0924	1.0925	2.5556	3.3268
N4	1.3395	2.6287	2.3958		3.2533	2.5424	2.9190	1.0048	1.0057
H5	2.1320	2.8701	1.0860	3.2533		1.7792	1.7591	3.5245	4.1013
H6	2.1667	3.6622	1.0924	2.5424	1.7792		1.7703	2.2941	3.5394
H7	2.1239	3.2172	1.0925	2.9190	1.7591	1.7703		3.0098	3.8066
H8	2.0571	3.5602	2.5556	1.0048	3.5245	2.2941	3.0098		1.7319
H9	2.0280	2.7628	3.3268	1.0057	4.1013	3.5394	3.8066	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.951	C1	C3	H6	112.361
C1	C3	H7	108.926	C1	N4	H8	122.024
C1	N4	H9	119.023	S2	C1	C3	122.747
S2	C1	N4	122.348	C3	C1	N4	114.883
H5	C3	H6	109.523	H5	C3	H7	107.708
H6	C3	H7	108.245	H8	N4	H9	118.949

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/TZVP

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	-0.016
2	S	-0.254
3	C	-0.342
4	N	-0.319
5	H	0.159
6	H	0.109
7	H	0.161
8	H	0.243
9	H	0.259

	x	y	z	Total
	4.450	1.402	0.100	4.667
CHELPG
AIM
ESP

	x	y	z
x	10.306	0.755	-0.007
y	0.755	7.180	-0.019
z	-0.007	-0.019	4.823

<r²>	107.972
(<r²>)^1/2	10.391

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)