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	hartrees
Energy at 0K	-492.762853
Energy at 298.15K	-492.766764
HF Energy	-492.762853
Nuclear repulsion energy	93.242705

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'	3794	3794	43.27	69.58	0.66	0.79
2	A'	3641	3641	64.98	137.97	0.15	0.25
3	A'	3198	3198	27.43	95.20	0.30	0.46
4	A'	1696	1696	179.43	4.24	0.75	0.86
5	A'	1499	1499	152.28	1.07	0.02	0.03
6	A'	1355	1355	161.23	3.72	0.32	0.48
7	A'	1182	1182	22.03	8.54	0.44	0.61
8	A'	867	867	13.29	18.22	0.29	0.44
9	A'	435	435	2.41	6.93	0.66	0.79
10	A"	982	982	47.78	3.07	0.75	0.86
11	A"	705	705	245.99	0.04	0.75	0.86
12	A"	558	558	120.92	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.658
S2	-0.784	-0.826
N3	1.343	0.841
H4	-0.566	1.588
H5	1.954	0.035
H6	1.753	1.762

	C1	S2	N3	H4	H5	H6
C1		1.6781	1.3549	1.0895	2.0505	2.0715
S2	1.6781		2.7016	2.4243	2.8698	3.6238
N3	1.3549	2.7016		2.0503	1.0109	1.0088
H4	1.0895	2.4243	2.0503		2.9603	2.3255
H5	2.0505	2.8698	1.0109	2.9603		1.7385
H6	2.0715	3.6238	1.0088	2.3255	1.7385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.452	C1	N3	H6	121.734
S2	C1	N3	125.589	S2	C1	H4	120.834
H5	N3	H6	118.814

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/SDD

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	-0.403
2	S	-0.022
3	N	-0.524
4	H	0.246
5	H	0.357
6	H	0.346

	x	y	z	Total
	3.576	3.467	0.000	4.981
CHELPG
AIM
ESP

	x	y	z
x	5.493	2.358	0.000
y	2.358	6.208	0.000
z	0.000	0.000	1.869

<r²>	68.732
(<r²>)^1/2	8.291

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)