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	hartrees
Energy at 0K	-492.636427
Energy at 298.15K	-492.640144
HF Energy	-492.636427
Nuclear repulsion energy	94.261830

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'	3511	3372	4.34	201.25	0.33	0.49
2	A'	3065	2944	31.67	124.98	0.40	0.58
3	A'	2702	2595	1.17	114.10	0.31	0.48
4	A'	1695	1628	179.84	15.26	0.24	0.39
5	A'	1391	1336	24.18	5.47	0.12	0.21
6	A'	1201	1154	28.65	12.47	0.61	0.76
7	A'	929	892	54.01	4.78	0.51	0.68
8	A'	713	685	79.22	4.78	0.24	0.39
9	A'	431	414	18.13	3.26	0.48	0.65
10	A"	1063	1021	2.37	0.38	0.75	0.86
11	A"	739	710	81.76	3.09	0.75	0.86
12	A"	401	385	45.98	4.00	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.232	1.045
C2	0.000	0.773
S3	-0.612	-0.879
H4	1.373	2.054
H5	-0.824	1.496
H6	0.614	-1.441

	N1	C2	S3	H4	H5	H6
N1		1.2616	2.6651	1.0188	2.1045	2.5623
C2	1.2616		1.7620	1.8777	1.0960	2.2980
S3	2.6651	1.7620		3.5417	2.3849	1.3483
H4	1.0188	1.8777	3.5417		2.2662	3.5771
H5	2.1045	1.0960	2.3849	2.2662		3.2705
H6	2.5623	2.2980	1.3483	3.5771	3.2705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.769	N1	C2	H5	126.264
C2	N1	H4	110.403	C2	S3	H6	94.326
S3	C2	H5	110.968

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.342
2	C	-0.106
3	S	0.014
4	H	0.184
5	H	0.143
6	H	0.107

	x	y	z	Total
	-0.587	1.229	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	5.991	1.275	0.000
y	1.275	6.720	0.000
z	0.000	0.000	2.726

<r²>	67.379
(<r²>)^1/2	8.208