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	hartrees
Energy at 0K	-492.880342
Energy at 298.15K	-492.884094
HF Energy	-492.880342
Nuclear repulsion energy	94.768529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3579	48.27
2	A'	3603	3447	60.82
3	A'	3118	2983	27.67
4	A'	1654	1582	209.99
5	A'	1482	1418	191.91
6	A'	1340	1282	110.26
7	A'	1153	1103	23.58
8	A'	898	859	18.29
9	A'	438	419	1.86
10	A"	969	927	33.75
11	A"	637	609	8.32
12	A"	382	365	209.89

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.772	-0.810
N3	1.322	0.826
H4	-0.562	1.572
H5	1.936	0.028
H6	1.721	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6395	1.3352	1.0913	2.0293	2.0489
S2	1.6395		2.6568	2.3911	2.8340	3.5719
N3	1.3352	2.6568		2.0263	1.0073	1.0051
H4	1.0913	2.3911	2.0263		2.9369	2.2900
H5	2.0293	2.8340	1.0073	2.9369		1.7343
H6	2.0489	3.5719	1.0051	2.2900	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.402	C1	N3	H6	121.560
S2	C1	N3	126.234	S2	C1	H4	120.912
H5	N3	H6	119.039

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/6-311G**

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	-0.105
2	S	-0.174
3	N	-0.373
4	H	0.147
5	H	0.263
6	H	0.242

	x	y	z	Total
	3.388	3.261	0.000	4.703
CHELPG
AIM
ESP

	x	y	z
x	6.332	2.307	0.000
y	2.307	6.792	0.000
z	0.000	0.000	2.555

<r²>	67.161
(<r²>)^1/2	8.195

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)