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	hartrees
Energy at 0K	-532.181614
Energy at 298.15K
HF Energy	-532.181614
Nuclear repulsion energy	153.935051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3586	25.83
2	A	3457	3457	21.25
3	A	3088	3088	3.04
4	A	2994	2994	12.91
5	A	2949	2949	23.17
6	A	1589	1589	130.38
7	A	1454	1454	8.33
8	A	1445	1445	6.94
9	A	1364	1364	15.61
10	A	1328	1328	213.52
11	A	1276	1276	34.41
12	A	1009	1009	0.60
13	A	991	991	19.50
14	A	953	953	14.73
15	A	707	707	5.02
16	A	601	601	5.00
17	A	496	496	6.22
18	A	416	416	1.32
19	A	368	368	2.11
20	A	285	285	144.11
21	A	49	49	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.058	-0.006
S2	-1.374	-0.122	0.000
C3	1.251	-1.110	-0.000
N4	0.875	1.280	-0.001
H5	0.719	-2.044	-0.182
H6	2.031	-0.982	-0.765
H7	1.751	-1.177	0.977
H8	1.883	1.389	-0.002
H9	0.295	2.111	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6633	1.5190	1.3590	2.1549	2.1737	2.1581	2.0839	2.0530
S2	1.6633		2.8045	2.6501	2.8476	3.5943	3.4398	3.5904	2.7879
C3	1.5190	2.8045		2.4188	1.0904	1.0998	1.0999	2.5776	3.3595
N4	1.3590	2.6501	2.4188		3.3324	2.6525	2.7853	1.0138	1.0137
H5	2.1549	2.8476	1.0904	3.3324		1.7855	1.7779	3.6296	4.1814
H6	2.1737	3.5943	1.0998	2.6525	1.7855		1.7750	2.4954	3.6323
H7	2.1581	3.4398	1.0999	2.7853	1.7779	1.7750		2.7496	3.7212
H8	2.0839	3.5904	2.5776	1.0138	3.6296	2.4954	2.7496		1.7442
H9	2.0530	2.7879	3.3595	1.0137	4.1814	3.6323	3.7212	1.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.262	C1	C3	H6	111.202
C1	C3	H7	109.948	C1	N4	H8	122.188
C1	N4	H9	119.111	S2	C1	C3	123.534
S2	C1	N4	122.204	C3	C1	N4	114.257
H5	C3	H6	109.227	H5	C3	H7	108.526
H6	C3	H7	107.598	H8	N4	H9	118.696

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/Def2TZVPP

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	0.149
2	S	-0.323
3	C	-0.231
4	N	-0.188
5	H	0.104
6	H	0.083
7	H	0.102
8	H	0.146
9	H	0.157

	x	y	z	Total
	4.082	1.410	0.050	4.319
CHELPG
AIM
ESP

	x	y	z
x	11.069	0.613	-0.008
y	0.613	8.279	-0.003
z	-0.008	-0.003	5.474

<r²>	109.997
(<r²>)^1/2	10.488

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)