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	hartrees
Energy at 0K	-526.114414
Energy at 298.15K
HF Energy	-526.114414
Nuclear repulsion energy	152.099623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3772	0.09
2	A	3557	3557	2.58
3	A	3492	3492	0.27
4	A	3448	3448	1.32
5	A	3298	3298	0.77
6	A	1765	1765	21.51
7	A	1681	1681	0.72
8	A	1678	1678	3.06
9	A	1547	1547	0.26
10	A	1501	1501	110.42
11	A	1344	1344	60.08
12	A	1108	1108	4.76
13	A	1094	1094	3.26
14	A	1064	1064	2.16
15	A	768	768	3.83
16	A	586	586	218.65
17	A	477	477	41.00
18	A	457	457	53.00
19	A	393	393	15.84
20	A	366	366	3.25
21	A	99	99	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.236	0.041	0.007
S2	-1.383	-0.122	0.006
C3	1.271	-1.119	0.000
N4	0.905	1.308	-0.097
H5	0.754	-2.090	0.028
H6	1.896	-1.077	-0.909
H7	1.943	-1.054	0.875
H8	1.848	1.355	0.364
H9	0.310	2.124	0.193

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6265	1.5548	1.4371	2.1935	2.2010	2.2058	2.1106	2.0931
S2	1.6265		2.8348	2.6996	2.9055	3.5351	3.5612	3.5705	2.8184
C3	1.5548	2.8348		2.4571	1.1004	1.1044	1.1050	2.5665	3.3885
N4	1.4371	2.6996	2.4571		3.4045	2.7074	2.7574	1.0515	1.0507
H5	2.1935	2.9055	1.1004	3.4045		1.7916	1.7901	3.6304	4.2414
H6	2.2010	3.5351	1.1044	2.7074	1.7916		1.7851	2.7450	3.7385
H7	2.2058	3.5612	1.1050	2.7574	1.7901	1.7851		2.4641	3.6378
H8	2.1106	3.5705	2.5665	1.0515	3.6304	2.7450	2.4641		1.7291
H9	2.0931	2.8184	3.3885	1.0507	4.2414	3.7385	3.6378	1.7291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.230	C1	C3	H6	110.583
C1	C3	H7	110.924	C1	N4	H8	115.142
C1	N4	H9	113.656	S2	C1	C3	126.003
S2	C1	N4	123.456	C3	C1	N4	110.359
H5	C3	H6	108.702	H5	C3	H7	108.522
H6	C3	H7	107.801	H8	N4	H9	110.672

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/STO-3G

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	-0.040
2	S	0.002
3	C	-0.214
4	N	-0.345
5	H	0.080
6	H	0.078
7	H	0.068
8	H	0.182
9	H	0.187

	x	y	z	Total
	2.010	0.930	1.052	2.452
CHELPG
AIM
ESP

	x	y	z
x	5.681	0.661	0.072
y	0.661	3.311	0.047
z	0.072	0.047	1.567

<r²>	109.690
(<r²>)^1/2	10.473

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)