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	hartrees
Energy at 0K	-492.571082
Energy at 298.15K	-492.574665
HF Energy	-492.571082
Nuclear repulsion energy	93.737383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3572	30.40
2	A'	3443	3423	22.15
3	A'	3005	2988	36.68
4	A'	1556	1546	206.60
5	A'	1411	1403	114.17
6	A'	1287	1279	45.31
7	A'	1094	1087	11.94
8	A'	866	861	9.18
9	A'	418	415	2.76
10	A"	916	910	26.07
11	A"	623	619	2.46
12	A"	288	286	159.14

Atom	x (Å)	y (Å)
C1	0.000	0.646
S2	-0.783	-0.813
N3	1.339	0.823
H4	-0.552	1.610
H5	1.948	0.001
H6	1.757	1.755

	C1	S2	N3	H4	H5	H6
C1		1.6559	1.3510	1.1107	2.0521	2.0779
S2	1.6559		2.6799	2.4338	2.8499	3.6120
N3	1.3510	2.6799		2.0484	1.0231	1.0208
H4	1.1107	2.4338	2.0484		2.9731	2.3141
H5	2.0521	2.8499	1.0231	2.9731		1.7638
H6	2.0779	3.6120	1.0208	2.3141	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.978	C1	N3	H6	121.722
S2	C1	N3	125.763	S2	C1	H4	121.971
H5	N3	H6	119.300

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/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	-0.034
2	S	-0.226
3	N	-0.004
4	H	0.056
5	H	0.106
6	H	0.102

	x	y	z	Total
	3.270	2.942	0.000	4.399
CHELPG
AIM
ESP

	x	y	z
x	6.421	2.162	0.000
y	2.162	6.717	0.000
z	0.000	0.000	2.417

<r²>	67.819
(<r²>)^1/2	8.235

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)