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	hartrees
Energy at 0K	-476.110624
Energy at 298.15K	-476.114341
HF Energy	-475.562119
Nuclear repulsion energy	93.519373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3112	4.45
2	A'	3243	3054	2.70
3	A'	3213	3026	1.25
4	A'	2756	2595	1.42
5	A'	1695	1596	23.90
6	A'	1462	1376	6.74
7	A'	1331	1253	2.69
8	A'	1108	1044	20.53
9	A'	918	865	5.33
10	A'	728	686	13.87
11	A'	384	361	4.12
12	A"	1019	959	16.62
13	A"	918	865	33.43
14	A"	614	578	10.28
15	A"	265	249	14.74

Atom	x (Å)	y (Å)
C1	1.289	1.093
C2	0.000	0.763
S3	-0.693	-0.852
H4	2.077	0.352
H5	1.586	2.131
H6	-0.768	1.527
H7	0.465	-1.522

	C1	C2	S3	H4	H5	H6	H7
C1		1.3300	2.7762	1.0815	1.0806	2.1016	2.7410
C2	1.3300		1.7573	2.1172	2.0946	1.0825	2.3317
S3	2.7762	1.7573		3.0204	3.7541	2.3792	1.3379
H4	1.0815	2.1172	3.0204		1.8457	3.0775	2.4719
H5	1.0806	2.0946	3.7541	1.8457		2.4303	3.8213
H6	2.1016	1.0825	2.3792	3.0775	2.4303		3.2878
H7	2.7410	2.3317	1.3379	2.4719	3.8213	3.2878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.570	C1	C2	H6	120.832
C2	C1	H4	122.462	C2	C1	H5	120.317
C2	S3	H7	96.823	S3	C2	H6	111.598
H4	C1	H5	117.221

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: CCSD=FULL/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
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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/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)