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	hartrees
Energy at 0K	-492.853580
Energy at 298.15K	-492.857366
HF Energy	-492.853580
Nuclear repulsion energy	94.694944

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'	3748	3579	54.54	79.75	0.62	0.76
2	A'	3610	3448	67.81	156.88	0.14	0.25
3	A'	3129	2989	20.91	132.66	0.32	0.49
4	A'	1659	1584	206.16	3.90	0.64	0.78
5	A'	1482	1415	189.83	0.26	0.15	0.26
6	A'	1332	1272	145.72	2.18	0.48	0.65
7	A'	1160	1108	27.37	8.88	0.41	0.58
8	A'	896	855	19.85	15.84	0.21	0.35
9	A'	441	422	1.60	5.29	0.68	0.81
10	A"	972	928	30.24	3.08	0.75	0.86
11	A"	633	605	9.61	0.98	0.75	0.86
12	A"	415	396	210.19	0.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.773	-0.809
N3	1.324	0.824
H4	-0.559	1.576
H5	1.934	0.023
H6	1.728	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6424	1.3363	1.0901	2.0300	2.0503
S2	1.6424		2.6575	2.3947	2.8319	3.5736
N3	1.3363	2.6575		2.0270	1.0070	1.0045
H4	1.0901	2.3947	2.0270		2.9369	2.2930
H5	2.0300	2.8319	1.0070	2.9369		1.7328
H6	2.0503	3.5736	1.0045	2.2930	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.395	C1	N3	H6	121.657
S2	C1	N3	125.989	S2	C1	H4	121.087
H5	N3	H6	118.949

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/TZVP

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	-0.083
2	S	-0.220
3	N	-0.344
4	H	0.134
5	H	0.260
6	H	0.254

	x	y	z	Total
	3.332	3.253	0.000	4.657
CHELPG
AIM
ESP

	x	y	z
x	6.552	2.202	0.000
y	2.202	7.050	0.000
z	0.000	0.000	3.253

<r²>	67.124
(<r²>)^1/2	8.193

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)