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	hartrees
Energy at 0K	-492.847397
Energy at 298.15K	-492.851060
HF Energy	-492.847397
Nuclear repulsion energy	94.221424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3543	37.98
2	A'	3561	3420	48.66
3	A'	3114	2990	29.39
4	A'	1666	1599	180.69
5	A'	1480	1422	172.87
6	A'	1333	1280	112.73
7	A'	1153	1107	19.59
8	A'	883	848	16.15
9	A'	435	418	2.56
10	A"	965	927	25.29
11	A"	634	609	8.79
12	A"	327	314	229.98

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.779	-0.812
N3	1.332	0.826
H4	-0.550	1.588
H5	1.946	0.020
H6	1.743	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6492	1.3442	1.0941	2.0425	2.0648
S2	1.6492		2.6711	2.4106	2.8487	3.5940
N3	1.3442	2.6711		2.0300	1.0126	1.0108
H4	1.0941	2.4106	2.0300		2.9469	2.2985
H5	2.0425	2.8487	1.0126	2.9469		1.7403
H6	2.0648	3.5940	1.0108	2.2985	1.7403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.474	C1	N3	H6	121.872
S2	C1	N3	126.030	S2	C1	H4	121.657
H5	N3	H6	118.654

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/6-31G*

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	-0.027
2	S	-0.216
3	N	-0.641
4	H	0.176
5	H	0.361
6	H	0.348

	x	y	z	Total
	3.386	3.241	0.000	4.687
CHELPG
AIM
ESP

	x	y	z
x	6.132	2.159	0.000
y	2.159	6.497	0.000
z	0.000	0.000	2.388

<r²>	67.489
(<r²>)^1/2	8.215

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)