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	hartrees
Energy at 0K	-492.675207
Energy at 298.15K	-492.678908
HF Energy	-492.496146
Nuclear repulsion energy	94.319562

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'	3497	3497	6.69	188.03	0.30	0.46
2	A'	3074	3074	22.60	117.01	0.37	0.54
3	A'	2705	2705	3.01	96.90	0.19	0.31
4	A'	1637	1637	171.78	25.89	0.23	0.37
5	A'	1383	1383	20.87	4.11	0.08	0.15
6	A'	1198	1198	26.52	12.64	0.43	0.60
7	A'	936	936	56.26	5.03	0.14	0.25
8	A'	714	714	71.58	4.83	0.08	0.14
9	A'	426	426	18.10	3.46	0.32	0.49
10	A"	1059	1059	2.02	0.28	0.75	0.86
11	A"	734	734	77.19	1.41	0.75	0.86
12	A"	390	390	27.70	0.30	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.048
C2	0.000	0.766
S3	-0.613	-0.877
H4	1.377	2.056
H5	-0.813	1.494
H6	0.597	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2682	2.6696	1.0178	2.0971	2.5824
C2	1.2682		1.7534	1.8870	1.0912	2.2984
S3	2.6696	1.7534		3.5445	2.3791	1.3406
H4	1.0178	1.8870	3.5445		2.2607	3.5956
H5	2.0971	1.0912	2.3791	2.2607		3.2673
H6	2.5824	2.2984	1.3406	3.5956	3.2673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.342	N1	C2	H5	125.278
C2	N1	H4	110.802	C2	S3	H6	95.015
S3	C2	H5	111.380

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.729
2	C	0.410
3	S	-0.190
4	H	0.180
5	H	0.160
6	H	0.169

	x	y	z	Total
	-0.907	1.019	0.000	1.364
CHELPG
AIM
ESP

	x	y	z
x	6.886	1.349	-0.004
y	1.349	7.569	-0.006
z	-0.004	-0.006	4.669

<r²>	67.672
(<r²>)^1/2	8.226