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	hartrees
Energy at 0K	-529.479912
Energy at 298.15K
HF Energy	-529.479912
Nuclear repulsion energy	154.569364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3474	46.95
2	A	3538	3351	82.59
3	A	3187	3019	2.30
4	A	3148	2982	6.47
5	A	3067	2905	3.86
6	A	1688	1599	152.45
7	A	1559	1477	13.62
8	A	1542	1461	12.18
9	A	1457	1380	22.43
10	A	1426	1350	305.98
11	A	1348	1277	40.62
12	A	1086	1029	5.66
13	A	1061	1005	16.94
14	A	1002	949	25.05
15	A	738	699	8.58
16	A	695	658	183.92
17	A	553	524	95.66
18	A	512	484	35.95
19	A	436	413	1.30
20	A	387	367	1.90
21	A	78	74	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.064	-0.009
S2	-1.368	-0.112	0.001
C3	1.232	-1.119	0.000
N4	0.889	1.266	0.000
H5	0.681	-2.039	-0.180
H6	2.002	-0.994	-0.770
H7	1.724	-1.180	0.979
H8	1.901	1.353	-0.002
H9	0.324	2.112	0.015

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6506	1.5225	1.3508	2.1487	2.1651	2.1508	2.0760	2.0485
S2	1.6506		2.7883	2.6441	2.8183	3.5678	3.4140	3.5817	2.7939
C3	1.5225	2.7883		2.4096	1.0880	1.0959	1.0966	2.5604	3.3555
N4	1.3508	2.6441	2.4096		3.3167	2.6347	2.7643	1.0156	1.0166
H5	2.1487	2.8183	1.0880	3.3167		1.7850	1.7795	3.6090	4.1703
H6	2.1651	3.5678	1.0959	2.6347	1.7850		1.7802	2.4714	3.6161
H7	2.1508	3.4140	1.0966	2.7643	1.7795	1.7802		2.7225	3.7047
H8	2.0760	3.5817	2.5604	1.0156	3.6090	2.4714	2.7225		1.7496
H9	2.0485	2.7939	3.3555	1.0166	4.1703	3.6161	3.7047	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.676	C1	C3	H6	110.503
C1	C3	H7	109.332	C1	N4	H8	121.996
C1	N4	H9	119.159	S2	C1	C3	122.929
S2	C1	N4	123.205	C3	C1	N4	113.856
H5	C3	H6	109.645	H5	C3	H7	109.089
H6	C3	H7	108.569	H8	N4	H9	118.843

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/3-21G*

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	0.109
2	S	-0.141
3	C	-0.622
4	N	-0.738
5	H	0.253
6	H	0.214
7	H	0.232
8	H	0.336
9	H	0.355

	x	y	z	Total
	4.544	1.515	0.063	4.790
CHELPG
AIM
ESP

	x	y	z
x	9.122	0.784	-0.016
y	0.784	5.687	-0.003
z	-0.016	-0.003	3.328

<r²>	108.735
(<r²>)^1/2	10.428

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)