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	hartrees
Energy at 0K	-476.550638
Energy at 298.15K	-476.554324
HF Energy	-476.414557
Nuclear repulsion energy	92.696003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3133	6.39
2	A'	3202	3066	2.42
3	A'	3170	3036	2.27
4	A'	2708	2594	3.70
5	A'	1661	1591	40.45
6	A'	1419	1359	7.70
7	A'	1299	1244	1.46
8	A'	1082	1036	21.68
9	A'	895	858	4.28
10	A'	705	676	18.68
11	A'	379	363	3.64
12	A"	989	947	22.06
13	A"	873	836	34.50
14	A"	600	575	11.36
15	A"	277	266	15.87

Atom	x (Å)	y (Å)
C1	1.297	1.109
C2	0.000	0.766
S3	-0.697	-0.861
H4	2.097	0.366
H5	1.581	2.163
H6	-0.781	1.533
H7	0.477	-1.535

	C1	C2	S3	H4	H5	H6	H7
C1		1.3413	2.8034	1.0927	1.0914	2.1201	2.7686
C2	1.3413		1.7705	2.1353	2.1098	1.0942	2.3503
S3	2.8034	1.7705		3.0522	3.7865	2.3956	1.3541
H4	1.0927	2.1353	3.0522		1.8699	3.1057	2.4978
H5	1.0914	2.1098	3.7865	1.8699		2.4445	3.8595
H6	2.1201	1.0942	2.3956	3.1057	2.4445		3.3159
H7	2.7686	2.3503	1.3541	2.4978	3.8595	3.3159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.017	C1	C2	H6	120.692
C2	C1	H4	122.296	C2	C1	H5	119.938
C2	S3	H7	96.657	S3	C2	H6	111.291
H4	C1	H5	117.766

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.010
2	C	-0.159
3	S	-0.020
4	H	0.025
5	H	0.037
6	H	0.051
7	H	0.077

	x	y	z	Total
	0.808	0.228	0.000	0.839
CHELPG
AIM
ESP

	x	y	z
x	7.028	1.392	0.000
y	1.392	6.888	0.000
z	0.000	0.000	2.599

<r²>	74.093
(<r²>)^1/2	8.608

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)