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	hartrees
Energy at 0K	-492.872683
Energy at 298.15K	-492.876434
HF Energy	-492.872683
Nuclear repulsion energy	94.764246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3747	3576	35.37
2	A'	3613	3448	47.83
3	A'	3125	2982	33.49
4	A'	1690	1613	195.23
5	A'	1494	1426	203.64
6	A'	1348	1286	117.86
7	A'	1166	1113	24.87
8	A'	901	860	19.31
9	A'	441	421	1.92
10	A"	968	924	35.64
11	A"	643	613	10.11
12	A"	380	363	242.19

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.772	-0.810
N3	1.321	0.827
H4	-0.561	1.573
H5	1.938	0.031
H6	1.723	1.748

	C1	S2	N3	H4	H5	H6
C1		1.6396	1.3349	1.0914	2.0302	2.0503
S2	1.6396		2.6573	2.3922	2.8373	3.5732
N3	1.3349	2.6573		2.0245	1.0067	1.0047
H4	1.0914	2.3922	2.0245		2.9359	2.2904
H5	2.0302	2.8373	1.0067	2.9359		1.7301
H6	2.0503	3.5732	1.0047	2.2904	1.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.566	C1	N3	H6	121.766
S2	C1	N3	126.288	S2	C1	H4	120.995
H5	N3	H6	118.667

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.149
2	S	-0.168
3	N	-0.682
4	H	0.236
5	H	0.392
6	H	0.372

	x	y	z	Total
	3.438	3.288	0.000	4.757
CHELPG
AIM
ESP

	x	y	z
x	6.278	2.306	0.000
y	2.306	6.736	0.000
z	0.000	0.000	2.479

<r²>	67.175
(<r²>)^1/2	8.196

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)