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	hartrees
Energy at 0K	-531.909596
Energy at 298.15K
HF Energy	-531.909596
Nuclear repulsion energy	154.914859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3588	45.86
2	A	3583	3446	48.27
3	A	3210	3088	0.86
4	A	3126	3007	8.78
5	A	3051	2934	15.72
6	A	1620	1558	211.04
7	A	1460	1405	40.76
8	A	1454	1399	16.81
9	A	1417	1363	93.95
10	A	1375	1323	87.42
11	A	1330	1279	25.14
12	A	1022	983	9.26
13	A	1010	972	10.29
14	A	992	955	4.09
15	A	752	723	6.74
16	A	630	606	8.60
17	A	511	492	5.37
18	A	425	409	1.35
19	A	378	363	2.88
20	A	279	268	161.61
21	A	20	19	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.060	-0.007
S2	-1.365	-0.118	0.000
C3	1.236	-1.103	-0.001
N4	0.873	1.267	-0.001
H5	0.695	-2.036	-0.184
H6	2.021	-0.978	-0.765
H7	1.733	-1.171	0.982
H8	1.879	1.372	0.001
H9	0.289	2.094	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6577	1.5040	1.3438	2.1434	2.1613	2.1439	2.0659	2.0341
S2	1.6577		2.7819	2.6320	2.8208	3.5763	3.4165	3.5696	2.7622
C3	1.5040	2.7819		2.3984	1.0942	1.1027	1.1029	2.5572	3.3346
N4	1.3438	2.6320	2.3984		3.3134	2.6345	2.7661	1.0112	1.0119
H5	2.1434	2.8208	1.0942	3.3134		1.7937	1.7851	3.6126	4.1548
H6	2.1613	3.5763	1.1027	2.6345	1.7937		1.7809	2.4752	3.6118
H7	2.1439	3.4165	1.1029	2.7661	1.7851	1.7809		2.7293	3.6975
H8	2.0659	3.5696	2.5572	1.0112	3.6126	2.4752	2.7293		1.7457
H9	2.0341	2.7622	3.3346	1.0119	4.1548	3.6118	3.6975	1.7457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.171	C1	C3	H6	111.080
C1	C3	H7	109.687	C1	N4	H8	121.974
C1	N4	H9	118.742	S2	C1	C3	123.179
S2	C1	N4	122.193	C3	C1	N4	114.622
H5	C3	H6	109.465	H5	C3	H7	108.679
H6	C3	H7	107.693	H8	N4	H9	119.275

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.106
2	S	-0.271
3	C	-0.021
4	N	-0.039
5	H	0.078
6	H	0.058
7	H	0.076
8	H	0.104
9	H	0.121

	x	y	z	Total
	4.394	1.533	0.071	4.654
CHELPG
AIM
ESP

	x	y	z
x	9.681	0.617	-0.015
y	0.617	6.547	0.008
z	-0.015	0.008	3.888

<r²>	108.147
(<r²>)^1/2	10.399

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)