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	hartrees
Energy at 0K	-492.611917
Energy at 298.15K	-492.615632
HF Energy	-492.466846
Nuclear repulsion energy	93.982100

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'	3493	3493	0.20	207.68	0.34	0.50
2	A'	3082	3082	38.10	124.43	0.41	0.58
3	A'	2658	2658	0.06	114.90	0.33	0.50
4	A'	1654	1654	152.24	11.52	0.25	0.40
5	A'	1412	1412	27.69	7.17	0.12	0.21
6	A'	1228	1228	29.37	14.34	0.59	0.75
7	A'	953	953	55.12	4.90	0.54	0.70
8	A'	713	713	79.17	4.65	0.23	0.37
9	A'	436	436	17.78	3.25	0.48	0.65
10	A"	1066	1066	3.90	0.47	0.75	0.86
11	A"	742	742	87.29	3.26	0.75	0.86
12	A"	394	394	47.21	4.48	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.241	1.044
C2	0.000	0.776
S3	-0.616	-0.880
H4	1.385	2.053
H5	-0.816	1.505
H6	0.608	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2692	2.6739	1.0189	2.1075	2.5666
C2	1.2692		1.7668	1.8839	1.0941	2.3010
S3	2.6739	1.7668		3.5505	2.3931	1.3476
H4	1.0189	1.8839	3.5505		2.2684	3.5813
H5	2.1075	1.0941	2.3931	2.2684		3.2739
H6	2.5666	2.3010	1.3476	3.5813	3.2739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.612	N1	C2	H5	126.030
C2	N1	H4	110.368	C2	S3	H6	94.298
S3	C2	H5	111.359

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

using model chemistry: B2PLYP/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	-0.465
2	C	-0.160
3	S	-0.050
4	H	0.289
5	H	0.219
6	H	0.168

	x	y	z	Total
	-0.592	1.294	0.000	1.424
CHELPG
AIM
ESP

	x	y	z
x	5.950	1.282	-0.000
y	1.282	6.626	-0.001
z	-0.000	-0.001	2.600

<r²>	67.856
(<r²>)^1/2	8.237