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	hartrees
Energy at 0K	-526.051268
Energy at 298.15K
HF Energy	-526.051268
Nuclear repulsion energy	152.159312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3401	0.23
2	A	3595	3208	6.63
3	A	3487	3112	0.21
4	A	3444	3073	1.19
5	A	3292	2938	0.85
6	A	1758	1569	28.61
7	A	1673	1493	1.04
8	A	1671	1491	3.85
9	A	1546	1380	0.93
10	A	1499	1337	119.21
11	A	1346	1201	62.08
12	A	1105	986	4.60
13	A	1094	976	3.62
14	A	1065	950	2.30
15	A	768	685	1.57
16	A	552	493	149.33
17	A	476	425	29.87
18	A	444	396	104.09
19	A	394	352	40.86
20	A	370	330	5.86
21	A	106	95	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.237	0.042	0.004
S2	-1.382	-0.122	0.006
C3	1.271	-1.120	0.000
N4	0.901	1.309	-0.088
H5	0.753	-2.090	0.023
H6	1.901	-1.077	-0.904
H7	1.937	-1.059	0.879
H8	1.858	1.363	0.332
H9	0.311	2.132	0.175

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6273	1.5556	1.4330	2.1931	2.2011	2.2056	2.1171	2.0982
S2	1.6273		2.8344	2.6958	2.9029	3.5376	3.5569	3.5795	2.8242
C3	1.5556	2.8344		2.4586	1.0993	1.1032	1.1038	2.5738	3.3955
N4	1.4330	2.6958	2.4586		3.4033	2.7122	2.7590	1.0471	1.0466
H5	2.1931	2.9029	1.0993	3.4033		1.7898	1.7882	3.6389	4.2473
H6	2.2011	3.5376	1.1032	2.7122	1.7898		1.7836	2.7359	3.7402
H7	2.2056	3.5569	1.1038	2.7590	1.7882	1.7836		2.4843	3.6493
H8	2.1171	3.5795	2.5738	1.0471	3.6389	2.7359	2.4843		1.7347
H9	2.0982	2.8242	3.3955	1.0466	4.2473	3.7402	3.6493	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.204	C1	C3	H6	110.599
C1	C3	H7	110.920	C1	N4	H8	116.353
C1	N4	H9	114.709	S2	C1	C3	125.856
S2	C1	N4	123.376	C3	C1	N4	110.638
H5	C3	H6	108.696	H5	C3	H7	108.515
H6	C3	H7	107.827	H8	N4	H9	111.898

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/STO-3G

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	-0.037
2	S	0.006
3	C	-0.232
4	N	-0.361
5	H	0.086
6	H	0.083
7	H	0.074
8	H	0.187
9	H	0.192

	x	y	z	Total
	2.045	0.941	0.992	2.460
CHELPG
AIM
ESP

	x	y	z
x	5.702	0.666	0.059
y	0.666	3.279	0.039
z	0.059	0.039	1.549

<r²>	109.617
(<r²>)^1/2	10.470

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)