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	hartrees
Energy at 0K	-532.204379
Energy at 298.15K
HF Energy	-532.204379
Nuclear repulsion energy	154.232368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3565	34.08
2	A	3521	3424	33.17
3	A	3165	3077	3.39
4	A	3098	3013	16.15
5	A	3027	2943	24.58
6	A	1613	1569	172.66
7	A	1482	1441	11.81
8	A	1463	1423	11.09
9	A	1397	1358	111.56
10	A	1383	1345	65.11
11	A	1323	1286	53.61
12	A	1029	1000	1.91
13	A	1003	975	10.18
14	A	981	954	18.37
15	A	739	718	5.98
16	A	637	619	8.70
17	A	497	483	7.58
18	A	416	404	1.52
19	A	364	354	3.28
20	A	271	263	153.93
21	A	52	51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.062	-0.013
S2	-1.370	-0.118	0.001
C3	1.242	-1.110	-0.001
N4	0.876	1.276	-0.001
H5	0.789	-1.963	-0.521
H6	2.211	-0.863	-0.468
H7	1.429	-1.412	1.044
H8	1.885	1.385	-0.004
H9	0.291	2.105	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6658	1.5126	1.3498	2.1470	2.1831	2.1432	2.0754	2.0433
S2	1.6658		2.7938	2.6435	2.8868	3.6868	3.2547	3.5852	2.7749
C3	1.5126	2.7938		2.4141	1.0963	1.1032	1.1030	2.5771	3.3531
N4	1.3498	2.6435	2.4141		3.2811	2.5640	2.9359	1.0146	1.0154
H5	2.1470	2.8868	1.0963	3.2811		1.7976	1.7778	3.5604	4.1346
H6	2.1831	3.6868	1.1032	2.5640	1.7976		1.7877	2.3189	3.5697
H7	2.1432	3.2547	1.1030	2.9359	1.7778	1.7877		3.0212	3.8328
H8	2.0754	3.5852	2.5771	1.0146	3.5604	2.3189	3.0212		1.7494
H9	2.0433	2.7749	3.3531	1.0154	4.1346	3.5697	3.8328	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.737	C1	C3	H6	112.195
C1	C3	H7	109.048	C1	N4	H8	122.109
C1	N4	H9	118.843	S2	C1	C3	122.969
S2	C1	N4	122.128	C3	C1	N4	114.882
H5	C3	H6	109.629	H5	C3	H7	107.869
H6	C3	H7	108.253	H8	N4	H9	119.037

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/cc-pVDZ

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	-0.100
2	S	-0.284
3	C	0.017
4	N	-0.036
5	H	0.072
6	H	0.032
7	H	0.076
8	H	0.103
9	H	0.119

	x	y	z	Total
	4.396	1.542	0.109	4.660
CHELPG
AIM
ESP

	x	y	z
x	9.719	0.664	-0.029
y	0.664	6.725	0.013
z	-0.029	0.013	3.884

<r²>	108.936
(<r²>)^1/2	10.437

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)