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	hartrees
Energy at 0K	-492.924658
Energy at 298.15K	-492.928372
HF Energy	-492.924658
Nuclear repulsion energy	94.742353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3554	42.02
2	A'	3559	3425	44.93
3	A'	3085	2970	27.11
4	A'	1637	1576	174.21
5	A'	1462	1407	162.80
6	A'	1311	1262	134.59
7	A'	1145	1102	19.58
8	A'	886	853	14.88
9	A'	435	419	2.12
10	A"	964	928	25.10
11	A"	632	609	5.02
12	A"	361	347	173.14

Atom	x (Å)	y (Å)
C1	0.000	0.636
S2	-0.776	-0.805
N3	1.328	0.819
H4	-0.551	1.576
H5	1.939	0.018
H6	1.732	1.740

	C1	S2	N3	H4	H5	H6
C1		1.6364	1.3404	1.0899	2.0350	2.0544
S2	1.6364		2.6579	2.3916	2.8372	3.5733
N3	1.3404	2.6579		2.0256	1.0076	1.0055
H4	1.0899	2.3916	2.0256		2.9373	2.2896
H5	2.0350	2.8372	1.0076	2.9373		1.7337
H6	2.0544	3.5733	1.0055	2.2896	1.7337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.480	C1	N3	H6	121.607
S2	C1	N3	126.182	S2	C1	H4	121.309
H5	N3	H6	118.913

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/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	0.037
2	S	-0.290
3	N	-0.198
4	H	0.110
5	H	0.174
6	H	0.167

	x	y	z	Total
	3.137	2.987	0.000	4.332
CHELPG
AIM
ESP

	x	y	z
x	7.190	2.030	0.000
y	2.030	7.364	0.000
z	0.000	0.000	3.822

<r²>	67.195
(<r²>)^1/2	8.197

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)