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	hartrees
Energy at 0K	-492.792948
Energy at 298.15K	-492.796566
HF Energy	-492.792948
Nuclear repulsion energy	94.256348

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'	3512	3512	3.06	192.83	0.33	0.50
2	A'	3101	3101	27.42	106.73	0.41	0.58
3	A'	2681	2681	0.44	113.81	0.34	0.50
4	A'	1718	1718	181.21	15.40	0.24	0.39
5	A'	1414	1414	25.78	5.63	0.12	0.21
6	A'	1221	1221	26.24	13.53	0.64	0.78
7	A'	946	946	55.77	4.88	0.54	0.70
8	A'	715	715	79.82	4.37	0.21	0.34
9	A'	439	439	19.20	3.31	0.47	0.64
10	A"	1086	1086	4.99	0.34	0.75	0.86
11	A"	745	745	88.94	3.23	0.75	0.86
12	A"	300	300	49.92	4.00	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.232	1.042
C2	0.000	0.776
S3	-0.613	-0.880
H4	1.381	2.051
H5	-0.814	1.506
H6	0.613	-1.434

	N1	C2	S3	H4	H5	H6
N1		1.2600	2.6635	1.0196	2.0980	2.5518
C2	1.2600		1.7654	1.8795	1.0939	2.2931
S3	2.6635	1.7654		3.5444	2.3944	1.3452
H4	1.0196	1.8795	3.5444		2.2622	3.5679
H5	2.0980	1.0939	2.3944	2.2622		3.2682
H6	2.5518	2.2931	1.3452	3.5679	3.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.498	N1	C2	H5	125.929
C2	N1	H4	110.631	C2	S3	H6	94.011
S3	C2	H5	111.574

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

using model chemistry: M06-2X/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	-0.494
2	C	-0.160
3	S	-0.057
4	H	0.299
5	H	0.235
6	H	0.177

	x	y	z	Total
	-0.593	1.346	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	5.883	1.276	0.000
y	1.276	6.517	0.000
z	0.000	0.000	2.614

<r²>	67.477
(<r²>)^1/2	8.214