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	hartrees
Energy at 0K	-476.316343
Energy at 298.15K	-476.320062
HF Energy	-475.605789
Nuclear repulsion energy	93.839825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3107	2.88
2	A'	3218	3033	1.62
3	A'	3192	3009	1.20
4	A'	2756	2598	0.01
5	A'	1649	1554	38.47
6	A'	1437	1355	8.49
7	A'	1309	1234	1.02
8	A'	1093	1030	22.87
9	A'	907	855	4.74
10	A'	729	688	15.96
11	A'	381	360	3.85
12	A"	1001	944	19.32
13	A"	889	838	40.62
14	A"	611	576	16.85
15	A"	277	262	9.78

Atom	x (Å)	y (Å)
C1	1.292	1.084
C2	0.000	0.756
S3	-0.694	-0.844
H4	2.074	0.339
H5	1.584	2.122
H6	-0.761	1.525
H7	0.460	-1.514

	C1	C2	S3	H4	H5	H6	H7
C1		1.3330	2.7683	1.0799	1.0786	2.0996	2.7276
C2	1.3330		1.7440	2.1155	2.0919	1.0821	2.3156
S3	2.7683	1.7440		3.0108	3.7403	2.3703	1.3347
H4	1.0799	2.1155	3.0108		1.8493	3.0729	2.4573
H5	1.0786	2.0919	3.7403	1.8493		2.4192	3.8057
H6	2.0996	1.0821	2.3703	3.0729	2.4192		3.2750
H7	2.7276	2.3156	1.3347	2.4573	3.8057	3.2750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.721	C1	C2	H6	120.413
C2	C1	H4	122.147	C2	C1	H5	119.946
C2	S3	H7	96.648	S3	C2	H6	111.867
H4	C1	H5	117.906

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)