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	hartrees
Energy at 0K	-532.262229
Energy at 298.15K
HF Energy	-532.262229
Nuclear repulsion energy	154.972985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3566	32.01
2	A	3549	3436	35.21
3	A	3161	3061	3.21
4	A	3073	2975	13.55
5	A	3019	2923	20.05
6	A	1637	1585	151.76
7	A	1498	1451	8.19
8	A	1489	1442	9.32
9	A	1405	1360	48.02
10	A	1384	1340	193.72
11	A	1323	1281	43.37
12	A	1035	1002	1.05
13	A	1018	986	21.58
14	A	983	952	12.07
15	A	731	708	6.86
16	A	625	605	6.29
17	A	505	489	4.80
18	A	411	398	1.23
19	A	364	353	2.76
20	A	312	302	153.01
21	A	41	39	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.059	-0.007
S2	-1.365	-0.119	0.000
C3	1.240	-1.104	-0.001
N4	0.871	1.269	-0.001
H5	0.704	-2.029	-0.186
H6	2.018	-0.974	-0.759
H7	1.731	-1.171	0.975
H8	1.873	1.374	-0.002
H9	0.295	2.095	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6553	1.5082	1.3463	2.1388	2.1575	2.1407	2.0654	2.0362
S2	1.6553		2.7853	2.6323	2.8222	3.5716	3.4125	3.5661	2.7680
C3	1.5082	2.7853		2.4017	1.0854	1.0944	1.0946	2.5579	3.3362
N4	1.3463	2.6323	2.4017		3.3079	2.6310	2.7651	1.0074	1.0076
H5	2.1388	2.8222	1.0854	3.3079		1.7805	1.7722	3.6036	4.1501
H6	2.1575	3.5716	1.0944	2.6310	1.7805		1.7687	2.4718	3.6050
H7	2.1407	3.4125	1.0946	2.7651	1.7722	1.7687		2.7296	3.6941
H8	2.0654	3.5661	2.5579	1.0074	3.6036	2.4718	2.7296		1.7351
H9	2.0362	2.7680	3.3362	1.0076	4.1501	3.6050	3.6941	1.7351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.037	C1	C3	H6	110.989
C1	C3	H7	109.638	C1	N4	H8	122.024
C1	N4	H9	119.084	S2	C1	C3	123.322
S2	C1	N4	122.225	C3	C1	N4	114.448
H5	C3	H6	109.539	H5	C3	H7	108.777
H6	C3	H7	107.804	H8	N4	H9	118.886

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/cc-pVTZ

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	0.084
2	S	-0.331
3	C	-0.182
4	N	-0.158
5	H	0.108
6	H	0.074
7	H	0.094
8	H	0.149
9	H	0.162

	x	y	z	Total
	4.363	1.485	0.052	4.609
CHELPG
AIM
ESP

	x	y	z
x	10.558	0.593	-0.006
y	0.593	7.666	0.002
z	-0.006	0.002	4.958

<r²>	108.414
(<r²>)^1/2	10.412

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)