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	hartrees
Energy at 0K	-492.588590
Energy at 298.15K	-492.592303
HF Energy	-492.588590
Nuclear repulsion energy	94.177436

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'	3518	3357	1.08	198.45	0.32	0.48
2	A'	3088	2947	29.72	108.18	0.41	0.59
3	A'	2726	2602	0.11	105.34	0.33	0.49
4	A'	1710	1631	165.87	15.33	0.23	0.38
5	A'	1397	1333	22.40	6.21	0.19	0.31
6	A'	1205	1150	32.23	15.22	0.70	0.82
7	A'	936	893	53.43	6.16	0.61	0.76
8	A'	723	690	73.14	5.04	0.27	0.42
9	A'	430	411	17.43	3.35	0.47	0.64
10	A"	1066	1018	3.16	0.35	0.75	0.86
11	A"	740	706	76.45	5.10	0.75	0.86
12	A"	403	384	43.89	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.043
C2	0.000	0.773
S3	-0.613	-0.878
H4	1.375	2.055
H5	-0.825	1.496
H6	0.606	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2662	2.6674	1.0206	2.1114	2.5698
C2	1.2662		1.7613	1.8793	1.0970	2.3023
S3	2.6674	1.7613		3.5429	2.3831	1.3463
H4	1.0206	1.8793	3.5429		2.2699	3.5858
H5	2.1114	1.0970	2.3831	2.2699		3.2733
H6	2.5698	2.3023	1.3463	3.5858	3.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.704	N1	C2	H5	126.475
C2	N1	H4	110.072	C2	S3	H6	94.666
S3	C2	H5	110.822

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.483
2	C	-0.066
3	S	0.027
4	H	0.260
5	H	0.154
6	H	0.109

	x	y	z	Total
	-0.588	1.241	0.000	1.374
CHELPG
AIM
ESP

	x	y	z
x	5.677	1.243	0.000
y	1.243	6.390	0.000
z	0.000	0.000	2.615

<r²>	67.246
(<r²>)^1/2	8.200