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	hartrees
Energy at 0K	-531.891053
Energy at 298.15K
HF Energy	-531.891053
Nuclear repulsion energy	155.152014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3589	43.68
2	A	3618	3452	55.51
3	A	3202	3056	2.36
4	A	3144	3001	12.81
5	A	3067	2927	15.60
6	A	1656	1581	203.75
7	A	1508	1439	20.81
8	A	1482	1414	18.75
9	A	1426	1360	146.16
10	A	1409	1344	61.41
11	A	1346	1285	58.00
12	A	1043	995	2.22
13	A	1021	974	5.57
14	A	1001	955	23.52
15	A	758	723	8.36
16	A	643	614	19.73
17	A	508	485	6.60
18	A	438	418	1.53
19	A	378	361	3.81
20	A	356	340	198.27
21	A	59	56	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.014
S2	-1.362	-0.115	0.001
C3	1.232	-1.106	-0.001
N4	0.876	1.267	-0.000
H5	0.801	-1.937	-0.557
H6	2.213	-0.856	-0.420
H7	1.374	-1.438	1.033
H8	1.878	1.370	-0.006
H9	0.300	2.093	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6560	1.5048	1.3411	2.1363	2.1746	2.1300	2.0606	2.0300
S2	1.6560		2.7763	2.6305	2.8821	3.6746	3.2095	3.5641	2.7638
C3	1.5048	2.7763		2.3990	1.0892	1.0954	1.0950	2.5584	3.3319
N4	1.3411	2.6305	2.3990		3.2526	2.5434	2.9377	1.0070	1.0079
H5	2.1363	2.8821	1.0892	3.2526		1.7832	1.7627	3.5211	4.1029
H6	2.1746	3.6746	1.0954	2.5434	1.7832		1.7752	2.2886	3.5437
H7	2.1300	3.2095	1.0950	2.9377	1.7627	1.7752		3.0357	3.8250
H8	2.0606	3.5641	2.5584	1.0070	3.5211	2.2886	3.0357		1.7365
H9	2.0300	2.7638	3.3319	1.0079	4.1029	3.5437	3.8250	1.7365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.843	C1	C3	H6	112.552
C1	C3	H7	109.002	C1	N4	H8	122.050
C1	N4	H9	118.905	S2	C1	C3	122.810
S2	C1	N4	122.381	C3	C1	N4	114.785
H5	C3	H6	109.426	H5	C3	H7	107.609
H6	C3	H7	108.274	H8	N4	H9	119.041

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/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	0.136
2	S	-0.244
3	C	-0.434
4	N	-0.568
5	H	0.186
6	H	0.131
7	H	0.180
8	H	0.296
9	H	0.315

	x	y	z	Total
	4.613	1.498	0.098	4.851
CHELPG
AIM
ESP

	x	y	z
x	9.547	0.756	-0.023
y	0.756	6.409	-0.009
z	-0.023	-0.009	3.880

<r²>	107.946
(<r²>)^1/2	10.390

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)