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	hartrees
Energy at 0K	-492.895901
Energy at 298.15K	-492.899658
HF Energy	-492.895901
Nuclear repulsion energy	95.104456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3742	48.98
2	A'	3604	3604	52.76
3	A'	3106	3106	22.42
4	A'	1644	1644	202.54
5	A'	1474	1474	189.59
6	A'	1329	1329	111.25
7	A'	1148	1148	21.86
8	A'	904	904	15.64
9	A'	436	436	2.10
10	A"	973	973	27.35
11	A"	638	638	4.22
12	A"	387	387	173.89

Atom	x (Å)	y (Å)
C1	0.000	0.634
S2	-0.772	-0.802
N3	1.322	0.815
H4	-0.553	1.573
H5	1.930	0.013
H6	1.727	1.733

	C1	S2	N3	H4	H5	H6
C1		1.6300	1.3344	1.0901	2.0275	2.0472
S2	1.6300		2.6455	2.3852	2.8229	3.5597
N3	1.3344	2.6455		2.0224	1.0059	1.0038
H4	1.0901	2.3852	2.0224		2.9323	2.2851
H5	2.0275	2.8229	1.0059	2.9323		1.7317
H6	2.0472	3.5597	1.0038	2.2851	1.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.416	C1	N3	H6	121.580
S2	C1	N3	126.074	S2	C1	H4	121.257
H5	N3	H6	119.004

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.357
2	S	-0.274
3	N	-0.553
4	H	0.143
5	H	0.170
6	H	0.157

	x	y	z	Total
	3.168	3.035	0.000	4.387
CHELPG
AIM
ESP

	x	y	z
x	7.888	1.838	0.000
y	1.838	7.786	0.000
z	0.000	0.000	4.714

<r²>	66.777
(<r²>)^1/2	8.172

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)