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	hartrees
Energy at 0K	-492.776999
Energy at 298.15K	-492.780722
HF Energy	-492.776999
Nuclear repulsion energy	94.769976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3591	48.64
2	A'	3594	3455	57.71
3	A'	3102	2983	23.54
4	A'	1638	1574	191.73
5	A'	1471	1414	188.37
6	A'	1332	1281	79.81
7	A'	1139	1095	18.12
8	A'	894	860	13.84
9	A'	433	416	2.67
10	A"	970	933	21.29
11	A"	642	617	6.26
12	A"	365	351	176.57

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.775	-0.805
N3	1.325	0.818
H4	-0.551	1.583
H5	1.932	0.014
H6	1.735	1.737

	C1	S2	N3	H4	H5	H6
C1		1.6377	1.3375	1.0940	2.0307	2.0541
S2	1.6377		2.6544	2.3985	2.8282	3.5725
N3	1.3375	2.6544		2.0260	1.0082	1.0059
H4	1.0940	2.3985	2.0260		2.9377	2.2913
H5	2.0307	2.8282	1.0082	2.9377		1.7348
H6	2.0541	3.5725	1.0059	2.2913	1.7348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.261	C1	N3	H6	121.808
S2	C1	N3	125.997	S2	C1	H4	121.528
H5	N3	H6	118.931

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.064
2	S	-0.363
3	N	-0.454
4	H	0.159
5	H	0.301
6	H	0.293

	x	y	z	Total
	3.345	3.190	0.000	4.622
CHELPG
AIM
ESP

	x	y	z
x	6.547	1.944	0.000
y	1.944	6.716	0.000
z	0.000	0.000	3.165

<r²>	66.734
(<r²>)^1/2	8.169

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)