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	hartrees
Energy at 0K	-529.102665
Energy at 298.15K
HF Energy	-528.983779
Nuclear repulsion energy	152.698220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3638	38.34
2	A	3509	3509	63.93
3	A	3213	3213	0.83
4	A	3121	3121	11.13
5	A	3068	3068	11.62
6	A	1707	1707	122.26
7	A	1575	1575	12.12
8	A	1564	1564	7.27
9	A	1469	1469	12.70
10	A	1420	1420	233.45
11	A	1347	1347	43.61
12	A	1093	1093	2.50
13	A	1068	1068	12.43
14	A	982	982	20.55
15	A	695	695	147.80
16	A	690	690	8.75
17	A	547	547	106.28
18	A	505	505	44.90
19	A	426	426	1.78
20	A	372	372	2.22
21	A	33	33	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.064	0.000
S2	-1.398	-0.110	-0.000
C3	1.248	-1.125	-0.000
N4	0.907	1.270	0.000
H5	0.674	-2.048	0.002
H6	1.887	-1.100	-0.890
H7	1.891	-1.097	0.887
H8	1.916	1.367	-0.000
H9	0.334	2.108	-0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7131	1.5168	1.3473	2.1435	2.1555	2.1556	2.0715	2.0439
S2	1.7131		2.8342	2.6861	2.8370	3.5449	3.5470	3.6287	2.8135
C3	1.5168	2.8342		2.4194	1.0868	1.0958	1.0959	2.5804	3.3595
N4	1.3473	2.6861	2.4194		3.3260	2.7147	2.7130	1.0144	1.0147
H5	2.1435	2.8370	1.0868	3.3260		1.7797	1.7798	3.6341	4.1693
H6	2.1555	3.5449	1.0958	2.7147	1.7797		1.7764	2.6227	3.6732
H7	2.1556	3.5470	1.0959	2.7130	1.7798	1.7764		2.6194	3.6721
H8	2.0715	3.6287	2.5804	1.0144	3.6341	2.6227	2.6194		1.7472
H9	2.0439	2.8135	3.3595	1.0147	4.1693	3.6732	3.6721	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.725	C1	C3	H6	110.140
C1	C3	H7	110.151	C1	N4	H8	121.960
C1	N4	H9	119.167	S2	C1	C3	122.563
S2	C1	N4	122.279	C3	C1	N4	115.158
H5	C3	H6	109.252	H5	C3	H7	109.255
H6	C3	H7	108.289	H8	N4	H9	118.873

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/3-21G

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	-0.054
2	S	-0.010
3	C	-0.600
4	N	-0.694
5	H	0.247
6	H	0.215
7	H	0.215
8	H	0.331
9	H	0.350

	x	y	z	Total
	4.934	1.675	-0.001	5.211
CHELPG
AIM
ESP

	x	y	z
x	9.353	0.849	0.000
y	0.849	5.484	0.000
z	0.000	0.000	3.099

<r²>	111.342
(<r²>)^1/2	10.552

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)