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	hartrees
Energy at 0K	-476.848325
Energy at 298.15K	-476.852027
HF Energy	-476.848325
Nuclear repulsion energy	93.403156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3229	6.80
2	A'	3166	3166	1.51
3	A'	3143	3143	2.51
4	A'	2670	2670	2.09
5	A'	1652	1652	50.53
6	A'	1434	1434	8.77
7	A'	1313	1313	0.78
8	A'	1089	1089	22.53
9	A'	903	903	4.48
10	A'	693	693	19.04
11	A'	379	379	3.62
12	A"	995	995	17.56
13	A"	899	899	46.35
14	A"	607	607	16.14
15	A"	285	285	10.96

Atom	x (Å)	y (Å)
C1	1.281	1.111
C2	0.000	0.759
S3	-0.689	-0.858
H4	2.084	0.386
H5	1.557	2.156
H6	-0.779	1.512
H7	0.470	-1.539

	C1	C2	S3	H4	H5	H6	H7
C1		1.3288	2.7857	1.0820	1.0811	2.0987	2.7714
C2	1.3288		1.7576	2.1170	2.0928	1.0836	2.3449
S3	2.7857	1.7576		3.0390	3.7597	2.3720	1.3436
H4	1.0820	2.1170	3.0390		1.8473	3.0764	2.5117
H5	1.0811	2.0928	3.7597	1.8473		2.4238	3.8520
H6	2.0987	1.0836	2.3720	3.0764	2.4238		3.2963
H7	2.7714	2.3449	1.3436	2.5117	3.8520	3.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.462	C1	C2	H6	120.572
C2	C1	H4	122.504	C2	C1	H5	120.205
C2	S3	H7	97.352	S3	C2	H6	110.967
H4	C1	H5	117.292

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.254
2	C	-0.043
3	S	-0.096
4	H	0.088
5	H	0.105
6	H	0.105
7	H	0.095

	x	y	z	Total
	0.728	0.251	0.000	0.770
CHELPG
AIM
ESP

	x	y	z
x	7.759	1.673	0.000
y	1.673	7.615	0.000
z	0.000	0.000	4.246

<r²>	73.475
(<r²>)^1/2	8.572

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)