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	hartrees
Energy at 0K	-492.852992
Energy at 298.15K	-492.856677
HF Energy	-492.852992
Nuclear repulsion energy	94.522284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3577	53.08
2	A'	3582	3433	53.50
3	A'	3119	2988	27.53
4	A'	1625	1557	238.06
5	A'	1474	1412	142.25
6	A'	1334	1279	71.20
7	A'	1139	1091	17.61
8	A'	901	864	13.15
9	A'	434	416	2.48
10	A"	967	927	23.98
11	A"	643	616	5.45
12	A"	324	310	180.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.775	-0.809
N3	1.326	0.821
H4	-0.555	1.591
H5	1.933	0.010
H6	1.736	1.744

	C1	S2	N3	H4	H5	H6
C1		1.6435	1.3386	1.1004	2.0335	2.0574
S2	1.6435		2.6591	2.4094	2.8293	3.5810
N3	1.3386	2.6591		2.0331	1.0128	1.0103
H4	1.1004	2.4094	2.0331		2.9481	2.2968
H5	2.0335	2.8293	1.0128	2.9481		1.7454
H6	2.0574	3.5810	1.0103	2.2968	1.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.076	C1	N3	H6	121.674
S2	C1	N3	125.869	S2	C1	H4	121.560
H5	N3	H6	119.250

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/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	-0.013
2	S	-0.248
3	N	-0.054
4	H	0.075
5	H	0.123
6	H	0.117

	x	y	z	Total
	3.312	3.123	0.000	4.552
CHELPG
AIM
ESP

	x	y	z
x	6.030	2.092	0.000
y	2.092	6.461	0.000
z	0.000	0.000	2.392

<r²>	66.933
(<r²>)^1/2	8.181

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)