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	hartrees
Energy at 0K	-531.865768
Energy at 298.15K
HF Energy	-531.865768
Nuclear repulsion energy	154.072227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3576	19.91
2	A	3483	3447	22.70
3	A	3096	3064	4.22
4	A	3031	2999	17.22
5	A	2968	2937	24.62
6	A	1623	1606	154.61
7	A	1466	1450	15.63
8	A	1444	1429	15.18
9	A	1372	1357	144.14
10	A	1361	1347	59.63
11	A	1300	1286	67.77
12	A	1011	1000	1.56
13	A	989	979	8.05
14	A	969	959	21.11
15	A	728	720	6.68
16	A	620	613	15.30
17	A	486	481	16.86
18	A	424	420	1.26
19	A	367	363	1.66
20	A	315	312	194.22
21	A	66	65	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.062	-0.015
S2	-1.372	-0.115	0.001
C3	1.238	-1.112	-0.000
N4	0.883	1.275	-0.001
H5	0.795	-1.964	-0.529
H6	2.215	-0.875	-0.454
H7	1.415	-1.426	1.041
H8	1.893	1.382	-0.003
H9	0.305	2.109	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6680	1.5119	1.3517	2.1509	2.1888	2.1457	2.0800	2.0474
S2	1.6680		2.7945	2.6495	2.8973	3.6948	3.2513	3.5927	2.7860
C3	1.5119	2.7945		2.4132	1.0954	1.1028	1.1022	2.5794	3.3539
N4	1.3517	2.6495	2.4132		3.2820	2.5687	2.9431	1.0156	1.0157
H5	2.1509	2.8973	1.0954	3.2820		1.7905	1.7719	3.5606	4.1398
H6	2.1888	3.6948	1.1028	2.5687	1.7905		1.7833	2.3244	3.5757
H7	2.1457	3.2513	1.1022	2.9431	1.7719	1.7833		3.0341	3.8402
H8	2.0800	3.5927	2.5794	1.0156	3.5606	2.3244	3.0341		1.7468
H9	2.0474	2.7860	3.3539	1.0157	4.1398	3.5757	3.8402	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.141	C1	C3	H6	112.731
C1	C3	H7	109.323	C1	N4	H8	122.318
C1	N4	H9	119.051	S2	C1	C3	122.914
S2	C1	N4	122.319	C3	C1	N4	114.740
H5	C3	H6	109.075	H5	C3	H7	107.464
H6	C3	H7	107.948	H8	N4	H9	118.620

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/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	0.078
2	S	-0.188
3	C	-0.687
4	N	-0.677
5	H	0.269
6	H	0.216
7	H	0.256
8	H	0.353
9	H	0.379

	x	y	z	Total
	4.527	1.550	0.105	4.786
CHELPG
AIM
ESP

	x	y	z
x	10.571	0.720	-0.029
y	0.720	7.226	0.014
z	-0.029	0.014	4.073

<r²>	109.718
(<r²>)^1/2	10.475

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)