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	hartrees
Energy at 0K	-532.183923
Energy at 298.15K
HF Energy	-532.183923
Nuclear repulsion energy	153.764236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3566	26.73
2	A	3451	3439	21.83
3	A	3083	3073	2.17
4	A	2990	2979	11.34
5	A	2947	2937	23.07
6	A	1591	1585	126.59
7	A	1453	1448	7.77
8	A	1444	1439	6.68
9	A	1363	1359	15.43
10	A	1324	1319	230.57
11	A	1273	1269	37.97
12	A	1009	1006	0.77
13	A	991	987	21.05
14	A	950	947	17.30
15	A	703	701	5.88
16	A	595	593	3.78
17	A	496	494	6.11
18	A	415	413	1.34
19	A	366	365	1.70
20	A	307	306	145.80
21	A	51	51	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.058	-0.006
S2	-1.377	-0.121	0.000
C3	1.251	-1.111	-0.000
N4	0.877	1.280	-0.001
H5	0.718	-2.044	-0.181
H6	2.031	-0.986	-0.766
H7	1.751	-1.178	0.977
H8	1.885	1.389	-0.003
H9	0.298	2.112	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6697	1.5178	1.3585	2.1540	2.1724	2.1562	2.0824	2.0539
S2	1.6697		2.8083	2.6538	2.8495	3.5979	3.4432	3.5943	2.7914
C3	1.5178	2.8083		2.4199	1.0900	1.0994	1.0996	2.5788	3.3607
N4	1.3585	2.6538	2.4199		3.3329	2.6548	2.7856	1.0137	1.0136
H5	2.1540	2.8495	1.0900	3.3329		1.7850	1.7772	3.6304	4.1820
H6	2.1724	3.5979	1.0994	2.6548	1.7850		1.7749	2.4983	3.6345
H7	2.1562	3.4432	1.0996	2.7856	1.7772	1.7749		2.7501	3.7215
H8	2.0824	3.5943	2.5788	1.0137	3.6304	2.4983	2.7501		1.7437
H9	2.0539	2.7914	3.3607	1.0136	4.1820	3.6345	3.7215	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.293	C1	C3	H6	111.198
C1	C3	H7	109.899	C1	N4	H8	122.091
C1	N4	H9	119.249	S2	C1	C3	123.466
S2	C1	N4	122.082	C3	C1	N4	114.448
H5	C3	H6	109.227	H5	C3	H7	108.512
H6	C3	H7	107.634	H8	N4	H9	118.654

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/aug-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	0.251
2	S	-0.324
3	C	-0.471
4	N	-0.138
5	H	0.225
6	H	0.177
7	H	0.190
8	H	0.045
9	H	0.044

	x	y	z	Total
	4.182	1.339	0.042	4.391
CHELPG
AIM
ESP

	x	y	z
x	12.089	0.575	0.008
y	0.575	9.781	-0.016
z	0.008	-0.016	6.806

<r²>	110.481
(<r²>)^1/2	10.511

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)