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	hartrees
Energy at 0K	-532.114244
Energy at 298.15K
HF Energy	-532.114244
Nuclear repulsion energy	154.972154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3772	46.80
2	A	3631	3631	64.31
3	A	3218	3218	1.69
4	A	3135	3135	10.78
5	A	3064	3064	14.41
6	A	1663	1663	203.89
7	A	1509	1509	12.09
8	A	1505	1505	19.65
9	A	1438	1438	130.00
10	A	1418	1418	130.61
11	A	1348	1348	50.02
12	A	1050	1050	1.09
13	A	1033	1033	17.99
14	A	1006	1006	13.39
15	A	748	748	10.06
16	A	632	632	19.86
17	A	518	518	3.38
18	A	438	438	1.41
19	A	385	385	3.19
20	A	357	357	205.72
21	A	103	103	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.061	-0.008
S2	-1.366	-0.120	0.000
C3	1.242	-1.102	-0.000
N4	0.871	1.267	-0.001
H5	0.714	-2.031	-0.202
H6	2.031	-0.964	-0.748
H7	1.718	-1.176	0.984
H8	1.873	1.369	-0.003
H9	0.297	2.095	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6556	1.5093	1.3440	2.1444	2.1593	2.1407	2.0620	2.0350
S2	1.6556		2.7871	2.6326	2.8315	3.5792	3.4052	3.5652	2.7703
C3	1.5093	2.7871		2.3978	1.0875	1.0955	1.0955	2.5500	3.3338
N4	1.3440	2.6326	2.3978		3.3076	2.6229	2.7665	1.0071	1.0077
H5	2.1444	2.8315	1.0875	3.3076		1.7808	1.7735	3.5973	4.1526
H6	2.1593	3.5792	1.0955	2.6229	1.7808		1.7725	2.4538	3.5982
H7	2.1407	3.4052	1.0955	2.7665	1.7735	1.7725		2.7335	3.6948
H8	2.0620	3.5652	2.5500	1.0071	3.5973	2.4538	2.7335		1.7353
H9	2.0350	2.7703	3.3338	1.0077	4.1526	3.5982	3.6948	1.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.283	C1	C3	H6	110.993
C1	C3	H7	109.516	C1	N4	H8	121.922
C1	N4	H9	119.147	S2	C1	C3	123.377
S2	C1	N4	122.380	C3	C1	N4	114.234
H5	C3	H6	109.327	H5	C3	H7	108.662
H6	C3	H7	107.997	H8	N4	H9	118.928

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/6-31G**

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	0.155
2	S	-0.262
3	C	-0.420
4	N	-0.579
5	H	0.182
6	H	0.142
7	H	0.162
8	H	0.300
9	H	0.319

	x	y	z	Total
	4.697	1.526	0.061	4.939
CHELPG
AIM
ESP

	x	y	z
x	9.609	0.764	-0.014
y	0.764	6.238	-0.004
z	-0.014	-0.004	3.899

<r²>	108.207
(<r²>)^1/2	10.402

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)