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	hartrees
Energy at 0K	-531.899676
Energy at 298.15K
HF Energy	-531.899676
Nuclear repulsion energy	154.422259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3603	29.67
2	A	3472	3472	25.14
3	A	3100	3100	1.43
4	A	3013	3013	7.83
5	A	2958	2958	18.47
6	A	1578	1578	152.56
7	A	1433	1433	9.72
8	A	1426	1426	13.83
9	A	1355	1355	124.26
10	A	1335	1335	92.66
11	A	1285	1285	48.56
12	A	995	995	2.15
13	A	984	984	16.76
14	A	958	958	8.27
15	A	722	722	5.62
16	A	600	600	3.58
17	A	496	496	6.08
18	A	410	410	1.31
19	A	364	364	1.87
20	A	311	311	145.56
21	A	45	45	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.058	-0.007
S2	-1.369	-0.119	0.000
C3	1.242	-1.107	-0.001
N4	0.874	1.274	-0.001
H5	0.703	-2.040	-0.182
H6	2.025	-0.983	-0.765
H7	1.741	-1.175	0.979
H8	1.883	1.380	-0.002
H9	0.292	2.103	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6615	1.5084	1.3524	2.1459	2.1663	2.1487	2.0761	2.0460
S2	1.6615		2.7917	2.6409	2.8313	3.5850	3.4271	3.5812	2.7747
C3	1.5084	2.7917		2.4085	1.0923	1.1012	1.1015	2.5684	3.3478
N4	1.3524	2.6409	2.4085		3.3225	2.6457	2.7763	1.0140	1.0141
H5	2.1459	2.8313	1.0923	3.3225		1.7896	1.7807	3.6221	4.1681
H6	2.1663	3.5850	1.1012	2.6457	1.7896		1.7775	2.4875	3.6254
H7	2.1487	3.4271	1.1015	2.7763	1.7807	1.7775		2.7413	3.7110
H8	2.0761	3.5812	2.5684	1.0140	3.6221	2.4875	2.7413		1.7477
H9	2.0460	2.7747	3.3478	1.0141	4.1681	3.6254	3.7110	1.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.178	C1	C3	H6	111.267
C1	C3	H7	109.848	C1	N4	H8	121.990
C1	N4	H9	118.976	S2	C1	C3	123.378
S2	C1	N4	122.048	C3	C1	N4	114.569
H5	C3	H6	109.348	H5	C3	H7	108.524
H6	C3	H7	107.601	H8	N4	H9	119.028

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	0.091
2	S	-1.141
3	C	0.199
4	N	-0.050
5	H	0.364
6	H	0.111
7	H	0.185
8	H	0.007
9	H	0.235

	x	y	z	Total
	4.219	1.357	0.046	4.432
CHELPG
AIM
ESP

	x	y	z
x	11.913	0.542	0.012
y	0.542	9.710	-0.014
z	0.012	-0.014	6.776

<r²>	109.395
(<r²>)^1/2	10.459

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)