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	hartrees
Energy at 0K	-492.801596
Energy at 298.15K	-492.805329
HF Energy	-492.801596
Nuclear repulsion energy	94.340519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3579	44.07
2	A'	3565	3438	47.43
3	A'	3107	2997	23.29
4	A'	1632	1574	205.06
5	A'	1455	1404	185.81
6	A'	1316	1270	91.24
7	A'	1134	1094	19.89
8	A'	890	859	14.40
9	A'	430	415	2.31
10	A"	954	920	29.88
11	A"	629	606	3.68
12	A"	381	367	170.62

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.777	-0.810
N3	1.330	0.822
H4	-0.558	1.589
H5	1.940	0.015
H6	1.739	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6472	1.3424	1.0989	2.0388	2.0592
S2	1.6472		2.6655	2.4089	2.8393	3.5860
N3	1.3424	2.6655		2.0383	1.0115	1.0095
H4	1.0989	2.4089	2.0383		2.9527	2.3026
H5	2.0388	2.8393	1.0115	2.9527		1.7420
H6	2.0592	3.5860	1.0095	2.3026	1.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.357	C1	N3	H6	121.573
S2	C1	N3	125.840	S2	C1	H4	121.318
H5	N3	H6	119.070

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3PW91/aug-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	0.417
2	S	-0.113
3	N	0.089
4	H	-0.326
5	H	-0.037
6	H	-0.030

	x	y	z	Total
	3.215	3.111	0.000	4.474
CHELPG
AIM
ESP

	x	y	z
x	8.134	1.874	0.000
y	1.874	8.047	0.000
z	0.000	0.000	4.842

<r²>	67.634
(<r²>)^1/2	8.224

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)