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	hartrees
Energy at 0K	-492.773818
Energy at 298.15K	-492.777573
HF Energy	-492.773818
Nuclear repulsion energy	94.634540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3569	71.03
2	A'	3602	3430	88.15
3	A'	3141	2991	20.47
4	A'	1651	1572	245.58
5	A'	1475	1404	208.33
6	A'	1331	1267	146.17
7	A'	1148	1093	30.11
8	A'	901	858	22.75
9	A'	440	419	1.53
10	A"	970	923	33.44
11	A"	620	591	7.85
12	A"	402	382	226.50

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.777	-0.805
N3	1.329	0.817
H4	-0.553	1.581
H5	1.936	0.009
H6	1.740	1.737

	C1	S2	N3	H4	H5	H6
C1		1.6394	1.3409	1.0926	2.0364	2.0581
S2	1.6394		2.6578	2.3962	2.8324	3.5775
N3	1.3409	2.6578		2.0318	1.0109	1.0083
H4	1.0926	2.3962	2.0318		2.9448	2.2993
H5	2.0364	2.8324	1.0109	2.9448		1.7397
H6	2.0581	3.5775	1.0083	2.2993	1.7397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.301	C1	N3	H6	121.702
S2	C1	N3	125.901	S2	C1	H4	121.285
H5	N3	H6	118.997

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: M06-2X/6-31+G**

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	-0.083
2	S	-0.278
3	N	-0.486
4	H	0.175
5	H	0.345
6	H	0.328

	x	y	z	Total
	3.277	3.191	0.000	4.574
CHELPG
AIM
ESP

	x	y	z
x	7.143	2.118	0.000
y	2.118	7.462	0.000
z	0.000	0.000	3.711

<r²>	67.415
(<r²>)^1/2	8.211

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)