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	hartrees
Energy at 0K	-492.835550
Energy at 298.15K	-492.839272
HF Energy	-492.835550
Nuclear repulsion energy	94.826132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3570	44.70
2	A'	3574	3437	48.32
3	A'	3090	2972	26.26
4	A'	1633	1570	191.71
5	A'	1465	1409	171.96
6	A'	1322	1271	101.03
7	A'	1141	1097	19.68
8	A'	892	858	13.79
9	A'	432	415	2.37
10	A"	963	926	25.37
11	A"	636	612	5.13
12	A"	362	349	171.85

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.773	-0.806
N3	1.324	0.820
H4	-0.555	1.577
H5	1.932	0.018
H6	1.729	1.740

	C1	S2	N3	H4	H5	H6
C1		1.6375	1.3363	1.0911	2.0292	2.0503
S2	1.6375		2.6537	2.3928	2.8280	3.5696
N3	1.3363	2.6537		2.0254	1.0072	1.0050
H4	1.0911	2.3928	2.0254		2.9356	2.2895
H5	2.0292	2.8280	1.0072	2.9356		1.7345
H6	2.0503	3.5696	1.0050	2.2895	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.303	C1	N3	H6	121.620
S2	C1	N3	126.041	S2	C1	H4	121.240
H5	N3	H6	119.078

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3PW91/cc-pVTZ

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	-0.015
2	S	-0.294
3	N	-0.136
4	H	0.125
5	H	0.165
6	H	0.155

	x	y	z	Total
	3.243	3.101	0.000	4.486
CHELPG
AIM
ESP

	x	y	z
x	6.912	2.064	0.000
y	2.064	7.136	0.000
z	0.000	0.000	3.455

<r²>	66.875
(<r²>)^1/2	8.178

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)