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	hartrees
Energy at 0K	-531.725865
Energy at 298.15K
HF Energy	-531.606780
Nuclear repulsion energy	152.508227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3729	32.42
2	A	3590	3590	58.68
3	A	3205	3205	2.60
4	A	3127	3127	16.36
5	A	3060	3060	19.19
6	A	1715	1715	142.25
7	A	1552	1552	9.72
8	A	1539	1539	8.56
9	A	1471	1471	15.43
10	A	1432	1432	231.02
11	A	1367	1367	63.74
12	A	1095	1095	3.20
13	A	1062	1062	11.40
14	A	1007	1007	24.32
15	A	708	708	47.99
16	A	702	702	161.88
17	A	541	541	100.63
18	A	501	501	33.04
19	A	433	433	1.66
20	A	377	377	2.08
21	A	51	51	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.061	-0.012
S2	-1.400	-0.107	0.000
C3	1.245	-1.126	0.000
N4	0.912	1.273	0.002
H5	0.743	-2.002	-0.408
H6	2.154	-0.930	-0.581
H7	1.541	-1.355	1.032
H8	1.916	1.373	-0.012
H9	0.344	2.108	0.024

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7160	1.5123	1.3548	2.1445	2.1709	2.1477	2.0757	2.0480
S2	1.7160		2.8344	2.6922	2.8892	3.6941	3.3566	3.6311	2.8193
C3	1.5123	2.8344		2.4227	1.0888	1.0969	1.0968	2.5878	3.3574
N4	1.3548	2.6922	2.4227		3.3049	2.5954	2.8920	1.0094	1.0095
H5	2.1445	2.8892	1.0888	3.3049		1.7809	1.7688	3.5947	4.1514
H6	2.1709	3.6941	1.0969	2.5954	1.7809		1.7767	2.3837	3.5873
H7	2.1477	3.3566	1.0968	2.8920	1.7688	1.7767		2.9447	3.7996
H8	2.0757	3.6311	2.5878	1.0094	3.5947	2.3837	2.9447		1.7355
H9	2.0480	2.8193	3.3574	1.0095	4.1514	3.5873	3.7996	1.7355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.997	C1	C3	H6	111.626
C1	C3	H7	109.776	C1	N4	H8	122.117
C1	N4	H9	119.333	S2	C1	C3	122.683
S2	C1	N4	122.060	C3	C1	N4	115.236
H5	C3	H6	109.130	H5	C3	H7	108.048
H6	C3	H7	108.177	H8	N4	H9	118.549

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/6-31G

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	0.012
2	S	-0.093
3	C	-0.460
4	N	-0.685
5	H	0.196
6	H	0.147
7	H	0.183
8	H	0.341
9	H	0.358

	x	y	z	Total
	4.863	1.516	0.077	5.095
CHELPG
AIM
ESP

	x	y	z
x	9.843	0.928	-0.019
y	0.928	6.011	-0.015
z	-0.019	-0.015	3.489

<r²>	111.720
(<r²>)^1/2	10.570

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)