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	hartrees
Energy at 0K	-492.800896
Energy at 298.15K	-492.804610
HF Energy	-492.800896
Nuclear repulsion energy	94.184788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3502	3321	0.43	194.96	0.32	0.49
2	A'	3107	2946	31.47	107.64	0.42	0.59
3	A'	2742	2600	0.95	106.85	0.35	0.52
4	A'	1711	1622	164.94	15.17	0.24	0.38
5	A'	1413	1340	23.61	6.51	0.18	0.31
6	A'	1221	1158	31.24	15.27	0.70	0.82
7	A'	949	900	54.07	6.31	0.63	0.77
8	A'	726	688	73.95	4.79	0.26	0.42
9	A'	433	411	17.63	3.38	0.47	0.64
10	A"	1073	1017	3.59	0.27	0.75	0.86
11	A"	742	704	79.62	4.86	0.75	0.86
12	A"	402	381	44.96	1.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.043
C2	0.000	0.773
S3	-0.614	-0.878
H4	1.377	2.054
H5	-0.822	1.497
H6	0.604	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2664	2.6674	1.0207	2.1090	2.5718
C2	1.2664		1.7610	1.8809	1.0957	2.3030
S3	2.6674	1.7610		3.5438	2.3840	1.3451
H4	1.0207	1.8809	3.5438		2.2688	3.5879
H5	2.1090	1.0957	2.3840	2.2688		3.2736
H6	2.5718	2.3030	1.3451	3.5879	3.2736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.706	N1	C2	H5	126.312
C2	N1	H4	110.190	C2	S3	H6	94.766
S3	C2	H5	110.982

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: mPW1PW91/6-31G*

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	N	-0.536
2	C	-0.116
3	S	-0.008
4	H	0.321
5	H	0.195
6	H	0.143

	x	y	z	Total
	-0.609	1.260	0.000	1.400
CHELPG
AIM
ESP

	x	y	z
x	5.637	1.243	0.000
y	1.243	6.307	0.000
z	0.000	0.000	2.575

<r²>	67.236
(<r²>)^1/2	8.200