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	hartrees
Energy at 0K	-531.854371
Energy at 298.15K
HF Energy	-531.854371
Nuclear repulsion energy	153.720258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3607	28.79
2	A	3465	3465	23.61
3	A	3115	3115	1.76
4	A	3025	3025	7.87
5	A	2959	2959	20.16
6	A	1578	1578	160.67
7	A	1409	1409	8.46
8	A	1408	1408	27.39
9	A	1355	1355	121.46
10	A	1320	1320	80.50
11	A	1280	1280	41.22
12	A	983	983	17.37
13	A	979	979	0.40
14	A	955	955	5.09
15	A	721	721	5.75
16	A	602	602	4.95
17	A	493	493	8.26
18	A	409	409	1.32
19	A	366	366	1.83
20	A	333	333	140.86
21	A	21	21	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.056	-0.000
S2	-1.376	-0.120	0.000
C3	1.248	-1.111	0.000
N4	0.877	1.279	-0.000
H5	0.691	-2.057	-0.002
H6	1.903	-1.074	-0.893
H7	1.901	-1.076	0.895
H8	1.889	1.390	-0.000
H9	0.291	2.111	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6715	1.5121	1.3580	2.1518	2.1655	2.1654	2.0858	2.0545
S2	1.6715		2.8050	2.6521	2.8330	3.5302	3.5288	3.5977	2.7844
C3	1.5121	2.8050		2.4179	1.0986	1.1081	1.1081	2.5815	3.3604
N4	1.3580	2.6521	2.4179		3.3412	2.7175	2.7187	1.0183	1.0179
H5	2.1518	2.8330	1.0986	3.3412		1.7976	1.7975	3.6498	4.1870
H6	2.1655	3.5302	1.1081	2.7175	1.7976		1.7876	2.6208	3.6796
H7	2.1654	3.5288	1.1081	2.7187	1.7975	1.7876		2.6230	3.6803
H8	2.0858	3.5977	2.5815	1.0183	3.6498	2.6208	2.6230		1.7537
H9	2.0545	2.7844	3.3604	1.0179	4.1870	3.6796	3.6803	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.008	C1	C3	H6	110.529
C1	C3	H7	110.517	C1	N4	H8	122.081
C1	N4	H9	119.005	S2	C1	C3	123.470
S2	C1	N4	121.846	C3	C1	N4	114.684
H5	C3	H6	109.099	H5	C3	H7	109.095
H6	C3	H7	107.538	H8	N4	H9	118.913

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBE/daug-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	0.162
2	S	-0.648
3	C	1.056
4	N	-0.183
5	H	-0.396
6	H	0.008
7	H	0.009
8	H	0.017
9	H	-0.024

	x	y	z	Total
	4.254	1.366	0.000	4.468
CHELPG
AIM
ESP

	x	y	z
x	12.053	0.560	0.001
y	0.560	9.792	-0.001
z	0.001	-0.001	6.843

<r²>	110.264
(<r²>)^1/2	10.501

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)