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	hartrees
Energy at 0K	-492.639223
Energy at 298.15K	-492.642985
HF Energy	-492.639223
Nuclear repulsion energy	94.734359

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'	3731	3580	51.06	96.60	0.61	0.76
2	A'	3592	3447	58.39	194.07	0.15	0.26
3	A'	3113	2987	24.38	146.77	0.31	0.48
4	A'	1647	1581	208.94	4.22	0.66	0.79
5	A'	1475	1416	186.37	0.24	0.26	0.41
6	A'	1332	1278	107.13	2.46	0.63	0.78
7	A'	1150	1104	23.19	10.56	0.40	0.57
8	A'	896	860	15.94	13.74	0.21	0.35
9	A'	436	418	1.78	4.61	0.70	0.82
10	A"	963	924	31.99	2.53	0.75	0.86
11	A"	634	609	7.24	1.13	0.75	0.86
12	A"	398	382	202.90	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.772	-0.809
N3	1.322	0.824
H4	-0.559	1.577
H5	1.933	0.022
H6	1.727	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6411	1.3351	1.0921	2.0291	2.0505
S2	1.6411		2.6559	2.3958	2.8300	3.5732
N3	1.3351	2.6559		2.0262	1.0081	1.0059
H4	1.0921	2.3958	2.0262		2.9373	2.2915
H5	2.0291	2.8300	1.0081	2.9373		1.7355
H6	2.0505	3.5732	1.0059	2.2915	1.7355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.319	C1	N3	H6	121.665
S2	C1	N3	126.041	S2	C1	H4	121.151
H5	N3	H6	119.016

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/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	-0.085
2	S	-0.229
3	N	-0.314
4	H	0.133
5	H	0.250
6	H	0.244

	x	y	z	Total
	3.284	3.151	0.000	4.552
CHELPG
AIM
ESP

	x	y	z
x	6.646	2.197	0.000
y	2.197	7.109	0.000
z	0.000	0.000	3.235

<r²>	67.100
(<r²>)^1/2	8.191

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)