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	hartrees
Energy at 0K	-492.905558
Energy at 298.15K	-492.909241
HF Energy	-492.905558
Nuclear repulsion energy	94.242924

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'	3444	3444	1.68	213.30	0.30	0.46
2	A'	3041	3041	30.38	127.17	0.37	0.54
3	A'	2680	2680	1.04	101.71	0.22	0.36
4	A'	1641	1641	170.54	22.11	0.20	0.33
5	A'	1378	1378	23.65	4.34	0.07	0.13
6	A'	1195	1195	27.81	11.08	0.53	0.69
7	A'	921	921	53.12	4.28	0.33	0.49
8	A'	701	701	68.88	4.95	0.17	0.29
9	A'	413	413	17.59	3.65	0.39	0.56
10	A"	1054	1054	2.24	0.37	0.75	0.86
11	A"	729	729	73.02	2.29	0.75	0.86
12	A"	403	403	31.02	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.047
C2	0.000	0.768
S3	-0.613	-0.877
H4	1.376	2.059
H5	-0.819	1.493
H6	0.601	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2680	2.6697	1.0210	2.1036	2.5795
C2	1.2680		1.7555	1.8870	1.0942	2.3002
S3	2.6697	1.7555		3.5466	2.3795	1.3439
H4	1.0210	1.8870	3.5466		2.2667	3.5959
H5	2.1036	1.0942	2.3795	2.2667		3.2704
H6	2.5795	2.3002	1.3439	3.5959	3.2704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.197	N1	C2	H5	125.708
C2	N1	H4	110.590	C2	S3	H6	94.897
S3	C2	H5	111.095

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

using model chemistry: TPSSh/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	-0.290
2	C	0.050
3	S	-0.066
4	H	0.155
5	H	0.056
6	H	0.095

	x	y	z	Total
	-0.828	1.018	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	6.489	1.339	0.000
y	1.339	7.299	0.000
z	0.000	0.000	3.707

<r²>	67.389
(<r²>)^1/2	8.209