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	hartrees
Energy at 0K	-532.167165
Energy at 298.15K
HF Energy	-532.167165
Nuclear repulsion energy	154.937720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3582	46.53
2	A	3591	3441	49.71
3	A	3215	3081	0.92
4	A	3132	3002	8.84
5	A	3057	2930	15.58
6	A	1624	1556	206.17
7	A	1465	1404	31.40
8	A	1461	1400	19.59
9	A	1420	1360	105.67
10	A	1380	1322	85.24
11	A	1333	1278	29.74
12	A	1024	982	6.97
13	A	1013	971	12.88
14	A	994	953	4.73
15	A	751	720	6.74
16	A	631	605	8.86
17	A	512	491	5.45
18	A	425	407	1.35
19	A	378	362	2.86
20	A	285	273	162.57
21	A	35	33	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.060	-0.007
S2	-1.365	-0.119	0.000
C3	1.237	-1.103	-0.001
N4	0.872	1.268	-0.001
H5	0.696	-2.035	-0.184
H6	2.021	-0.978	-0.764
H7	1.733	-1.171	0.981
H8	1.877	1.374	0.001
H9	0.289	2.094	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6573	1.5045	1.3439	2.1429	2.1608	2.1433	2.0656	2.0341
S2	1.6573		2.7819	2.6315	2.8206	3.5753	3.4152	3.5684	2.7622
C3	1.5045	2.7819		2.3992	1.0930	1.1014	1.1017	2.5585	3.3348
N4	1.3439	2.6315	2.3992		3.3129	2.6350	2.7666	1.0103	1.0111
H5	2.1429	2.8206	1.0930	3.3129		1.7914	1.7831	3.6125	4.1541
H6	2.1608	3.5753	1.1014	2.6350	1.7914		1.7793	2.4769	3.6115
H7	2.1433	3.4152	1.1017	2.7666	1.7831	1.7793		2.7309	3.6974
H8	2.0656	3.5684	2.5585	1.0103	3.6125	2.4769	2.7309		1.7433
H9	2.0341	2.7622	3.3348	1.0111	4.1541	3.6115	3.6974	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.167	C1	C3	H6	111.085
C1	C3	H7	109.681	C1	N4	H8	122.015
C1	N4	H9	118.795	S2	C1	C3	123.174
S2	C1	N4	122.173	C3	C1	N4	114.647
H5	C3	H6	109.438	H5	C3	H7	108.673
H6	C3	H7	107.732	H8	N4	H9	119.181

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/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	-0.106
2	S	-0.272
3	C	-0.018
4	N	-0.043
5	H	0.078
6	H	0.059
7	H	0.076
8	H	0.105
9	H	0.122

	x	y	z	Total
	4.406	1.526	0.070	4.663
CHELPG
AIM
ESP

	x	y	z
x	9.640	0.623	-0.014
y	0.623	6.497	0.007
z	-0.014	0.007	3.871

<r²>	108.090
(<r²>)^1/2	10.397

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)