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	hartrees
Energy at 0K	-492.872556
Energy at 298.15K	-492.876171
HF Energy	-492.872556
Nuclear repulsion energy	93.839240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3564	25.06
2	A'	3442	3431	20.47
3	A'	2997	2988	35.51
4	A'	1586	1581	141.64
5	A'	1410	1406	133.59
6	A'	1269	1265	116.88
7	A'	1109	1105	13.69
8	A'	848	845	11.70
9	A'	420	419	2.41
10	A"	921	918	26.01
11	A"	613	611	2.47
12	A"	315	315	158.16

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.783	-0.814
N3	1.340	0.828
H4	-0.552	1.591
H5	1.955	0.021
H6	1.748	1.756

	C1	S2	N3	H4	H5	H6
C1		1.6545	1.3523	1.0962	2.0520	2.0721
S2	1.6545		2.6838	2.4157	2.8627	3.6072
N3	1.3523	2.6838		2.0392	1.0155	1.0137
H4	1.0962	2.4157	2.0392		2.9580	2.3057
H5	2.0520	2.8627	1.0155	2.9580		1.7478
H6	2.0721	3.6072	1.0137	2.3057	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.456	C1	N3	H6	121.617
S2	C1	N3	126.111	S2	C1	H4	121.527
H5	N3	H6	118.927

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: BLYP/cc-pVTZ

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	-0.033
2	S	-0.251
3	N	-0.129
4	H	0.115
5	H	0.153
6	H	0.145

	x	y	z	Total
	3.138	2.943	0.000	4.302
CHELPG
AIM
ESP

	x	y	z
x	7.374	2.198	0.000
y	2.198	7.468	0.000
z	0.000	0.000	3.472

<r²>	68.238
(<r²>)^1/2	8.261

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)