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	hartrees
Energy at 0K	-476.079619
Energy at 298.15K	-476.083379
HF Energy	-475.609433
Nuclear repulsion energy	93.941229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3339	5.73
2	A'	3280	3280	1.97
3	A'	3247	3247	1.78
4	A'	2819	2819	0.98
5	A'	1737	1737	37.48
6	A'	1491	1491	7.67
7	A'	1360	1360	1.69
8	A'	1130	1130	22.77
9	A'	937	937	5.24
10	A'	736	736	15.45
11	A'	389	389	4.06
12	A"	1046	1046	19.67
13	A"	958	958	45.21
14	A"	631	631	14.75
15	A"	264	264	12.40

Atom	x (Å)	y (Å)
C1	1.280	1.093
C2	0.000	0.760
S3	-0.688	-0.850
H4	2.064	0.356
H5	1.569	2.128
H6	-0.761	1.521
H7	0.459	-1.519

	C1	C2	S3	H4	H5	H6	H7
C1		1.3225	2.7657	1.0755	1.0744	2.0859	2.7380
C2	1.3225		1.7515	2.1032	2.0809	1.0763	2.3255
S3	2.7657	1.7515		3.0051	3.7364	2.3725	1.3281
H4	1.0755	2.1032	3.0051		1.8390	3.0561	2.4687
H5	1.0744	2.0809	3.7364	1.8390		2.4078	3.8119
H6	2.0859	1.0763	2.3725	3.0561	2.4078		3.2763
H7	2.7380	2.3255	1.3281	2.4687	3.8119	3.2763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.689	C1	C2	H6	120.473
C2	C1	H4	122.246	C2	C1	H5	120.139
C2	S3	H7	97.115	S3	C2	H6	111.838
H4	C1	H5	117.615

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: CISD/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: CISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)