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	hartrees
Energy at 0K	-492.727182
Energy at 298.15K
HF Energy	-492.521948
Nuclear repulsion energy	94.714855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3564	48.94
2	A'	3578	3431	56.99
3	A'	3126	2998	21.06
4	A'	1646	1579	170.48
5	A'	1465	1405	174.58
6	A'	1317	1263	148.50
7	A'	1145	1098	18.57
8	A'	888	852	12.99
9	A'	434	417	1.93
10	A"	969	930	28.01
11	A"	628	603	2.55
12	A"	351	337	172.96

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.776	-0.806
N3	1.328	0.818
H4	-0.549	1.576
H5	1.935	0.016
H6	1.733	1.736

	C1	S2	N3	H4	H5	H6
C1		1.6399	1.3402	1.0858	2.0330	2.0512
S2	1.6399		2.6577	2.3920	2.8327	3.5716
N3	1.3402	2.6577		2.0247	1.0060	1.0037
H4	1.0858	2.3920	2.0247		2.9336	2.2880
H5	2.0330	2.8327	1.0060	2.9336		1.7326
H6	2.0512	3.5716	1.0037	2.2880	1.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.433	C1	N3	H6	121.454
S2	C1	N3	125.910	S2	C1	H4	121.366
H5	N3	H6	119.113

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.203
2	S	-0.271
3	N	-0.189
4	H	0.427
5	H	0.125
6	H	0.111

	x	y	z	Total
	3.101	3.008	0.000	4.321
CHELPG
AIM
ESP

	x	y	z
x	8.381	1.867	-0.001
y	1.867	8.145	-0.002
z	-0.001	-0.002	5.063

<r²>	67.442
(<r²>)^1/2	8.212

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)