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	hartrees
Energy at 0K	-476.350632
Energy at 298.15K	-476.354343
HF Energy	-475.605982
Nuclear repulsion energy	93.642048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3273	5.27
2	A'	3209	3209	1.80
3	A'	3180	3180	2.04
4	A'	2724	2724	0.87
5	A'	1681	1681	34.06
6	A'	1451	1451	7.48
7	A'	1322	1322	1.53
8	A'	1104	1104	20.95
9	A'	918	918	4.54
10	A'	724	724	13.87
11	A'	382	382	3.64
12	A"	1008	1008	17.75
13	A"	913	913	40.20
14	A"	610	610	15.46
15	A"	262	262	9.59

Atom	x (Å)	y (Å)
C1	1.288	1.092
C2	0.000	0.760
S3	-0.693	-0.850
H4	2.075	0.351
H5	1.580	2.131
H6	-0.765	1.526
H7	0.463	-1.522

	C1	C2	S3	H4	H5	H6	H7
C1		1.3299	2.7736	1.0807	1.0794	2.0978	2.7411
C2	1.3299		1.7528	2.1149	2.0919	1.0820	2.3290
S3	2.7736	1.7528		3.0170	3.7485	2.3769	1.3370
H4	1.0807	2.1149	3.0170		1.8471	3.0729	2.4714
H5	1.0794	2.0919	3.7485	1.8471		2.4216	3.8201
H6	2.0978	1.0820	2.3769	3.0729	2.4216		3.2861
H7	2.7411	2.3290	1.3370	2.4714	3.8201	3.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.713	C1	C2	H6	120.520
C2	C1	H4	122.303	C2	C1	H5	120.154
C2	S3	H7	96.913	S3	C2	H6	111.767
H4	C1	H5	117.543

All results from a given calculation for CH₂CHSH (Ethenethiol)

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

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)