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	hartrees
Energy at 0K	-532.238300
Energy at 298.15K
HF Energy	-532.238300
Nuclear repulsion energy	154.634179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3573	35.52
2	A	3567	3448	48.91
3	A	3158	3053	2.87
4	A	3079	2977	15.94
5	A	3024	2924	19.55
6	A	1643	1588	164.43
7	A	1493	1443	12.02
8	A	1478	1429	13.66
9	A	1404	1357	58.15
10	A	1388	1342	196.84
11	A	1324	1280	61.06
12	A	1039	1004	1.81
13	A	1019	985	13.15
14	A	985	952	27.40
15	A	732	708	9.25
16	A	623	602	13.66
17	A	503	486	9.97
18	A	432	418	0.99
19	A	377	365	1.50
20	A	339	327	182.45
21	A	50	49	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.063	-0.013
S2	-1.369	-0.116	0.001
C3	1.238	-1.109	-0.000
N4	0.880	1.269	-0.000
H5	0.748	-1.997	-0.390
H6	2.139	-0.904	-0.587
H7	1.543	-1.313	1.031
H8	1.883	1.369	-0.007
H9	0.309	2.099	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6625	1.5112	1.3458	2.1448	2.1695	2.1377	2.0653	2.0373
S2	1.6625		2.7901	2.6417	2.8592	3.6436	3.3134	3.5755	2.7794
C3	1.5112	2.7901		2.4045	1.0867	1.0948	1.0949	2.5603	3.3401
N4	1.3458	2.6417	2.4045		3.2918	2.5785	2.8578	1.0080	1.0084
H5	2.1448	2.8592	1.0867	3.2918		1.7805	1.7668	3.5729	4.1412
H6	2.1695	3.6436	1.0948	2.5785	1.7805		1.7722	2.3593	3.5703
H7	2.1377	3.3134	1.0949	2.8578	1.7668	1.7722		2.8951	3.7641
H8	2.0653	3.5755	2.5603	1.0080	3.5729	2.3593	2.8951		1.7358
H9	2.0373	2.7794	3.3401	1.0084	4.1412	3.5703	3.7641	1.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.227	C1	C3	H6	111.716
C1	C3	H7	109.174	C1	N4	H8	122.009
C1	N4	H9	119.160	S2	C1	C3	123.000
S2	C1	N4	122.480	C3	C1	N4	114.496
H5	C3	H6	109.407	H5	C3	H7	108.162
H6	C3	H7	108.063	H8	N4	H9	118.826

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	-0.060
2	S	-0.202
3	C	-0.276
4	N	-0.370
5	H	0.160
6	H	0.113
7	H	0.146
8	H	0.229
9	H	0.260

	x	y	z	Total
	4.583	1.482	0.087	4.817
CHELPG
AIM
ESP

	x	y	z
x	10.420	0.702	-0.027
y	0.702	6.948	0.012
z	-0.027	0.012	4.073

<r²>	109.201
(<r²>)^1/2	10.450

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)