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	hartrees
Energy at 0K	-476.725111
Energy at 298.15K	-476.728722
HF Energy	-476.725111
Nuclear repulsion energy	92.401181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3142	8.87
2	A'	3097	3080	2.69
3	A'	3076	3060	2.94
4	A'	2584	2570	4.69
5	A'	1601	1592	40.39
6	A'	1394	1387	8.33
7	A'	1273	1266	2.32
8	A'	1052	1047	20.74
9	A'	870	865	3.92
10	A'	660	656	19.39
11	A'	365	363	3.53
12	A"	962	957	15.75
13	A"	843	838	29.69
14	A"	585	582	9.31
15	A"	282	280	13.63

Atom	x (Å)	y (Å)
C1	1.292	1.127
C2	0.000	0.769
S3	-0.695	-0.870
H4	2.106	0.399
H5	1.572	2.181
H6	-0.798	1.516
H7	0.479	-1.555

	C1	C2	S3	H4	H5	H6	H7
C1		1.3410	2.8164	1.0914	1.0908	2.1260	2.8028
C2	1.3410		1.7794	2.1383	2.1132	1.0930	2.3729
S3	2.8164	1.7794		3.0749	3.8004	2.3876	1.3589
H4	1.0914	2.1383	3.0749		1.8598	3.1112	2.5438
H5	1.0908	2.1132	3.8004	1.8598		2.4614	3.8931
H6	2.1260	1.0930	2.3876	3.1112	2.4614		3.3259
H7	2.8028	2.3729	1.3589	2.5438	3.8931	3.3259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.454	C1	C2	H6	121.399
C2	C1	H4	122.745	C2	C1	H5	120.342
C2	S3	H7	97.340	S3	C2	H6	110.147
H4	C1	H5	116.914

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.293
2	C	0.037
3	S	-0.204
4	H	0.096
5	H	0.105
6	H	0.107
7	H	0.152

	x	y	z	Total
	0.803	0.329	0.000	0.868
CHELPG
AIM
ESP

	x	y	z
x	7.230	1.569	0.000
y	1.569	7.283	0.000
z	0.000	0.000	3.477

<r²>	74.472
(<r²>)^1/2	8.630

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)