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	hartrees
Energy at 0K	-532.184611
Energy at 298.15K
HF Energy	-532.184611
Nuclear repulsion energy	154.476601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3551	33.17
2	A	3563	3416	39.21
3	A	3171	3040	4.60
4	A	3115	2987	17.42
5	A	3044	2919	23.74
6	A	1653	1585	165.79
7	A	1520	1458	10.63
8	A	1497	1435	9.12
9	A	1419	1361	24.18
10	A	1404	1346	188.73
11	A	1330	1275	60.78
12	A	1045	1002	1.45
13	A	1019	977	10.91
14	A	986	945	22.05
15	A	739	709	7.68
16	A	639	613	16.56
17	A	497	476	7.93
18	A	426	408	1.43
19	A	365	350	3.18
20	A	332	319	194.42
21	A	53	51	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.063	-0.012
S2	-1.368	-0.118	0.001
C3	1.241	-1.110	-0.000
N4	0.877	1.274	-0.000
H5	0.835	-1.921	-0.604
H6	2.237	-0.843	-0.371
H7	1.341	-1.478	1.026
H8	1.881	1.382	-0.007
H9	0.299	2.103	0.026

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6628	1.5135	1.3483	2.1422	2.1820	2.1374	2.0709	2.0402
S2	1.6628		2.7916	2.6417	2.9104	3.6963	3.2004	3.5789	2.7768
C3	1.5135	2.7916		2.4118	1.0897	1.0959	1.0951	2.5728	3.3482
N4	1.3483	2.6417	2.4118		3.2521	2.5435	2.9735	1.0101	1.0107
H5	2.1422	2.9104	1.0897	3.2521		1.7843	1.7641	3.5158	4.1079
H6	2.1820	3.6963	1.0959	2.5435	1.7843		1.7772	2.2822	3.5484
H7	2.1374	3.2004	1.0951	2.9735	1.7641	1.7772		3.0879	3.8608
H8	2.0709	3.5789	2.5728	1.0101	3.5158	2.2822	3.0879		1.7393
H9	2.0402	2.7768	3.3482	1.0107	4.1079	3.5484	3.8608	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.683	C1	C3	H6	112.500
C1	C3	H7	108.988	C1	N4	H8	122.170
C1	N4	H9	119.039	S2	C1	C3	122.942
S2	C1	N4	122.292	C3	C1	N4	114.746
H5	C3	H6	109.445	H5	C3	H7	107.690
H6	C3	H7	108.409	H8	N4	H9	118.788

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/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	0.139
2	S	-0.247
3	C	-0.403
4	N	-0.562
5	H	0.177
6	H	0.120
7	H	0.171
8	H	0.293
9	H	0.312

	x	y	z	Total
	4.595	1.536	0.085	4.846
CHELPG
AIM
ESP

	x	y	z
x	9.651	0.782	-0.022
y	0.782	6.534	-0.009
z	-0.022	-0.009	3.887

<r²>	108.763
(<r²>)^1/2	10.429

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)