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	hartrees
Energy at 0K	-491.623613
Energy at 298.15K	-491.627508
HF Energy	-491.623613
Nuclear repulsion energy	95.150656

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'	3933	3574	75.48	62.01	0.63	0.77
2	A'	3797	3450	107.75	115.67	0.14	0.25
3	A'	3286	2985	17.82	108.47	0.34	0.50
4	A'	1793	1629	213.25	4.49	0.73	0.85
5	A'	1588	1443	221.51	0.38	0.53	0.69
6	A'	1396	1268	281.83	4.30	0.16	0.28
7	A'	1239	1126	65.38	4.55	0.42	0.59
8	A'	921	837	61.39	13.48	0.19	0.31
9	A'	466	423	1.81	5.27	0.67	0.80
10	A"	1079	980	20.70	4.18	0.75	0.86
11	A"	670	609	15.23	1.26	0.75	0.86
12	A"	448	407	235.28	0.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.762	-0.817
N3	1.307	0.839
H4	-0.570	1.554
H5	1.925	0.060
H6	1.691	1.754

	C1	S2	N3	H4	H5	H6
C1		1.6422	1.3228	1.0794	2.0102	2.0263
S2	1.6422		2.6504	2.3786	2.8271	3.5536
N3	1.3228	2.6504		2.0095	0.9942	0.9923
H4	1.0794	2.3786	2.0095		2.9089	2.2704
H5	2.0102	2.8271	0.9942	2.9089		1.7100
H6	2.0263	3.5536	0.9923	2.2704	1.7100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.692	C1	N3	H6	121.493
S2	C1	N3	126.400	S2	C1	H4	120.437
H5	N3	H6	118.815

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: HF/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	0.035
2	S	-0.297
3	N	-0.358
4	H	0.114
5	H	0.259
6	H	0.248

	x	y	z	Total
	3.415	3.708	0.000	5.041
CHELPG
AIM
ESP

	x	y	z
x	5.995	2.113	0.000
y	2.113	6.832	0.000
z	0.000	0.000	3.188

<r²>	67.011
(<r²>)^1/2	8.186

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)