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	hartrees
Energy at 0K	-489.100679
Energy at 298.15K	-489.104745
HF Energy	-489.100679
Nuclear repulsion energy	93.767484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3855	3491	79.94	79.18	0.66	0.79
2	A'	3733	3381	118.40	104.76	0.16	0.27
3	A'	3331	3016	12.24	94.68	0.36	0.52
4	A'	1835	1662	171.90	7.58	0.75	0.86
5	A'	1593	1442	167.73	5.66	0.30	0.47
6	A'	1434	1299	256.02	16.62	0.20	0.33
7	A'	1259	1140	46.61	6.11	0.69	0.82
8	A'	835	756	61.34	5.34	0.30	0.46
9	A'	455	412	3.44	5.90	0.64	0.78
10	A"	1125	1019	12.70	1.98	0.75	0.86
11	A"	851	771	335.61	0.53	0.75	0.86
12	A"	636	576	79.64	0.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.666
S2	-0.759	-0.849
N3	1.302	0.876
H4	-0.590	1.565
H5	1.929	0.096
H6	1.693	1.795

	C1	S2	N3	H4	H5	H6
C1		1.6949	1.3185	1.0748	2.0116	2.0344
S2	1.6949		2.6873	2.4197	2.8494	3.6057
N3	1.3185	2.6873		2.0135	1.0006	0.9989
H4	1.0748	2.4197	2.0135		2.9160	2.2943
H5	2.0116	2.8494	1.0006	2.9160		1.7152
H6	2.0344	3.6057	0.9989	2.2943	1.7152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.690	C1	N3	H6	122.162
S2	C1	N3	125.736	S2	C1	H4	120.100
H5	N3	H6	118.149

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: HF/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.169
2	S	-0.048
3	N	-0.825
4	H	0.272
5	H	0.394
6	H	0.376

	x	y	z	Total
	3.731	4.300	0.000	5.693
CHELPG
AIM
ESP

	x	y	z
x	4.937	2.177	0.000
y	2.177	5.987	0.000
z	0.000	0.000	1.585

<r²>	68.587
(<r²>)^1/2	8.282

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)