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	hartrees
Energy at 0K	-492.611384
Energy at 298.15K	-492.615100
HF Energy	-492.611384
Nuclear repulsion energy	94.275943

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'	3514	3371	4.53	198.43	0.32	0.49
2	A'	3068	2944	30.55	122.98	0.40	0.58
3	A'	2707	2597	1.32	113.08	0.31	0.48
4	A'	1697	1629	178.78	15.62	0.24	0.39
5	A'	1391	1335	24.01	5.44	0.12	0.21
6	A'	1202	1153	28.14	12.40	0.62	0.76
7	A'	928	890	54.11	4.77	0.52	0.68
8	A'	715	686	78.53	4.65	0.24	0.39
9	A'	431	413	18.43	3.22	0.48	0.65
10	A"	1064	1021	2.40	0.37	0.75	0.86
11	A"	739	709	81.43	3.09	0.75	0.86
12	A"	399	383	46.44	3.95	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.232	1.044
C2	0.000	0.773
S3	-0.612	-0.879
H4	1.372	2.054
H5	-0.823	1.497
H6	0.614	-1.441

	N1	C2	S3	H4	H5	H6
N1		1.2619	2.6644	1.0190	2.1048	2.5609
C2	1.2619		1.7613	1.8771	1.0962	2.2971
S3	2.6644	1.7613		3.5406	2.3850	1.3482
H4	1.0190	1.8771	3.5406		2.2649	3.5758
H5	2.1048	1.0962	2.3850	2.2649		3.2701
H6	2.5609	2.2971	1.3482	3.5758	3.2701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.745	N1	C2	H5	126.250
C2	N1	H4	110.307	C2	S3	H6	94.309
S3	C2	H5	111.005

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

using model chemistry: PBE1PBE/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	-0.344
2	C	-0.103
3	S	0.012
4	H	0.184
5	H	0.143
6	H	0.108

	x	y	z	Total
	-0.583	1.232	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	5.980	1.272	0.000
y	1.272	6.699	0.000
z	0.000	0.000	2.723

<r²>	67.348
(<r²>)^1/2	8.207