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	hartrees
Energy at 0K	-490.065229
Energy at 298.15K	-490.069063
HF Energy	-490.065229
Nuclear repulsion energy	92.605341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3488	28.18
2	A'	3386	3356	33.43
3	A'	3060	3032	22.51
4	A'	1630	1615	128.41
5	A'	1430	1417	136.47
6	A'	1314	1302	78.61
7	A'	1128	1118	14.21
8	A'	814	807	13.16
9	A'	413	409	3.46
10	A"	944	935	45.19
11	A"	680	673	109.81
12	A"	529	524	177.54

Atom	x (Å)	y (Å)
C1	0.000	0.671
S2	-0.781	-0.839
N3	1.338	0.853
H4	-0.573	1.609
H5	1.952	0.031
H6	1.758	1.788

	C1	S2	N3	H4	H5	H6
C1		1.7000	1.3501	1.0988	2.0546	2.0826
S2	1.7000		2.7117	2.4566	2.8688	3.6535
N3	1.3501	2.7117		2.0543	1.0265	1.0251
H4	1.0988	2.4566	2.0543		2.9774	2.3369
H5	2.0546	2.8688	1.0265	2.9774		1.7681
H6	2.0826	3.6535	1.0251	2.3369	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.033	C1	N3	H6	121.926
S2	C1	N3	125.114	S2	C1	H4	121.236
H5	N3	H6	119.040

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.300
2	S	0.018
3	N	-0.639
4	H	0.243
5	H	0.345
6	H	0.332

	x	y	z	Total
	3.669	3.478	0.000	5.055
CHELPG
AIM
ESP

	x	y	z
x	5.597	2.271	0.000
y	2.271	6.229	0.000
z	0.000	0.000	1.734

<r²>	69.276
(<r²>)^1/2	8.323

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)