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	hartrees
Energy at 0K	-492.922807
Energy at 298.15K	-492.926543
HF Energy	-492.922807
Nuclear repulsion energy	94.713708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3569	43.29
2	A'	3557	3440	46.71
3	A'	3080	2978	23.82
4	A'	1637	1583	174.89
5	A'	1459	1410	173.90
6	A'	1310	1267	143.91
7	A'	1143	1106	20.41
8	A'	885	856	16.89
9	A'	436	421	2.01
10	A"	963	931	27.55
11	A"	628	608	3.93
12	A"	381	368	172.62

Atom	x (Å)	y (Å)
C1	0.000	0.636
S2	-0.776	-0.806
N3	1.327	0.820
H4	-0.553	1.575
H5	1.942	0.021
H6	1.731	1.742

	C1	S2	N3	H4	H5	H6
C1		1.6372	1.3402	1.0898	2.0371	2.0543
S2	1.6372		2.6585	2.3913	2.8407	3.5743
N3	1.3402	2.6585		2.0262	1.0083	1.0062
H4	1.0898	2.3913	2.0262		2.9394	2.2902
H5	2.0371	2.8407	1.0083	2.9394		1.7339
H6	2.0543	3.5743	1.0062	2.2902	1.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.651	C1	N3	H6	121.561
S2	C1	N3	126.187	S2	C1	H4	121.231
H5	N3	H6	118.788

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.270
2	S	-0.286
3	N	-0.545
4	H	0.170
5	H	0.202
6	H	0.190

	x	y	z	Total
	3.125	3.003	0.000	4.334
CHELPG
AIM
ESP

	x	y	z
x	8.100	1.901	0.000
y	1.901	7.973	0.000
z	0.000	0.000	4.792

<r²>	67.441
(<r²>)^1/2	8.212

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)