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	hartrees
Energy at 0K	-492.679119
Energy at 298.15K	-492.682818
HF Energy	-492.499049
Nuclear repulsion energy	94.307597

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'	3490	3490	4.25	198.03	0.30	0.46
2	A'	3080	3080	26.66	122.09	0.36	0.53
3	A'	2711	2711	1.95	100.07	0.22	0.36
4	A'	1639	1639	157.25	21.04	0.21	0.35
5	A'	1386	1386	24.48	5.33	0.07	0.13
6	A'	1205	1205	28.66	11.43	0.51	0.67
7	A'	935	935	53.10	3.84	0.36	0.53
8	A'	712	712	70.35	4.08	0.15	0.26
9	A'	427	427	17.60	3.64	0.38	0.55
10	A"	1063	1063	2.60	0.31	0.75	0.86
11	A"	736	736	74.60	1.94	0.75	0.86
12	A"	392	392	31.47	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.048
C2	0.000	0.767
S3	-0.614	-0.877
H4	1.374	2.056
H5	-0.812	1.495
H6	0.599	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2683	2.6701	1.0173	2.0972	2.5762
C2	1.2683		1.7547	1.8839	1.0908	2.2942
S3	2.6701	1.7547		3.5429	2.3803	1.3398
H4	1.0173	1.8839	3.5429		2.2568	3.5887
H5	2.0972	1.0908	2.3803	2.2568		3.2635
H6	2.5762	2.2942	1.3398	3.5887	3.2635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.273	N1	C2	H5	125.324
C2	N1	H4	110.539	C2	S3	H6	94.748
S3	C2	H5	111.403

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.300
2	C	0.021
3	S	-0.063
4	H	0.154
5	H	0.079
6	H	0.109

	x	y	z	Total
	-0.855	1.050	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	6.416	1.300	-0.000
y	1.300	7.159	0.000
z	-0.000	0.000	3.698

<r²>	67.519
(<r²>)^1/2	8.217