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	hartrees
Energy at 0K	-532.240450
Energy at 298.15K
HF Energy	-532.240450
Nuclear repulsion energy	154.640014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3683	31.91
2	A	3550	3550	40.84
3	A	3154	3154	4.76
4	A	3089	3089	18.68
5	A	3027	3027	23.35
6	A	1646	1646	158.09
7	A	1506	1506	11.51
8	A	1486	1486	10.84
9	A	1406	1406	32.81
10	A	1392	1392	206.39
11	A	1325	1325	63.11
12	A	1040	1040	1.83
13	A	1015	1015	12.74
14	A	983	983	26.05
15	A	735	735	8.10
16	A	631	631	12.84
17	A	495	495	12.48
18	A	423	423	0.96
19	A	366	366	1.88
20	A	329	329	179.93
21	A	70	70	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.014
S2	-1.368	-0.116	0.001
C3	1.237	-1.111	-0.000
N4	0.880	1.271	-0.000
H5	0.794	-1.953	-0.527
H6	2.203	-0.862	-0.453
H7	1.410	-1.414	1.037
H8	1.884	1.373	-0.007
H9	0.306	2.100	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6614	1.5115	1.3469	2.1413	2.1745	2.1340	2.0674	2.0386
S2	1.6614		2.7883	2.6404	2.8854	3.6757	3.2370	3.5755	2.7770
C3	1.5115	2.7883		2.4079	1.0881	1.0952	1.0948	2.5660	3.3436
N4	1.3469	2.6404	2.4079		3.2675	2.5501	2.9268	1.0091	1.0095
H5	2.1413	2.8854	1.0881	3.2675		1.7839	1.7657	3.5381	4.1206
H6	2.1745	3.6757	1.0952	2.5501	1.7839		1.7759	2.3008	3.5507
H7	2.1340	3.2370	1.0948	2.9268	1.7657	1.7759		3.0134	3.8195
H8	2.0674	3.5755	2.5660	1.0091	3.5381	2.3008	3.0134		1.7380
H9	2.0386	2.7770	3.3436	1.0095	4.1206	3.5507	3.8195	1.7380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.851	C1	C3	H6	112.080
C1	C3	H7	108.880	C1	N4	H8	122.036
C1	N4	H9	119.097	S2	C1	C3	122.925
S2	C1	N4	122.385	C3	C1	N4	114.664
H5	C3	H6	109.582	H5	C3	H7	107.976
H6	C3	H7	108.370	H8	N4	H9	118.863

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/6-311G**

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	-0.063
2	S	-0.204
3	C	-0.271
4	N	-0.385
5	H	0.163
6	H	0.109
7	H	0.152
8	H	0.233
9	H	0.265

	x	y	z	Total
	4.612	1.506	0.090	4.852
CHELPG
AIM
ESP

	x	y	z
x	10.330	0.716	-0.027
y	0.716	6.979	0.009
z	-0.027	0.009	4.067

<r²>	108.961
(<r²>)^1/2	10.438

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)