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	hartrees
Energy at 0K	-492.901786
Energy at 298.15K	-492.905536
HF Energy	-492.901786
Nuclear repulsion energy	94.990226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3577	48.60
2	A'	3596	3446	52.60
3	A'	3112	2982	21.50
4	A'	1644	1575	198.91
5	A'	1472	1410	190.45
6	A'	1328	1273	110.81
7	A'	1147	1099	22.13
8	A'	899	862	16.20
9	A'	434	416	2.30
10	A"	971	930	26.71
11	A"	636	610	4.14
12	A"	381	365	171.38

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.772	-0.804
N3	1.322	0.818
H4	-0.555	1.574
H5	1.929	0.017
H6	1.725	1.736

	C1	S2	N3	H4	H5	H6
C1		1.6348	1.3340	1.0894	2.0265	2.0461
S2	1.6348		2.6486	2.3882	2.8234	3.5627
N3	1.3340	2.6486		2.0234	1.0056	1.0033
H4	1.0894	2.3882	2.0234		2.9322	2.2864
H5	2.0265	2.8234	1.0056	2.9322		1.7317
H6	2.0461	3.5627	1.0033	2.2864	1.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.374	C1	N3	H6	121.536
S2	C1	N3	125.989	S2	C1	H4	121.180
H5	N3	H6	119.090

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/aug-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	-0.047
2	S	-0.351
3	N	-0.109
4	H	0.367
5	H	0.073
6	H	0.067

	x	y	z	Total
	3.173	3.085	0.000	4.426
CHELPG
AIM
ESP

	x	y	z
x	8.200	1.767	0.000
y	1.767	8.014	0.000
z	0.000	0.000	4.987

<r²>	66.903
(<r²>)^1/2	8.179

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)