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	hartrees
Energy at 0K	-492.847613
Energy at 298.15K	-492.851339
HF Energy	-492.847613
Nuclear repulsion energy	94.302441

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'	3513	3353	0.44	199.65	0.34	0.50
2	A'	3078	2937	37.19	119.68	0.41	0.59
3	A'	2669	2548	0.03	113.16	0.33	0.50
4	A'	1698	1621	179.63	14.92	0.24	0.38
5	A'	1410	1346	26.26	5.62	0.12	0.22
6	A'	1221	1165	28.16	13.09	0.63	0.77
7	A'	947	904	55.67	4.90	0.53	0.69
8	A'	716	683	79.84	4.59	0.24	0.39
9	A'	435	415	18.63	3.26	0.49	0.66
10	A"	1070	1021	3.91	0.34	0.75	0.86
11	A"	743	709	88.02	3.10	0.75	0.86
12	A"	404	386	49.40	4.10	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.231	1.045
C2	0.000	0.772
S3	-0.612	-0.879
H4	1.376	2.052
H5	-0.821	1.497
H6	0.613	-1.444

	N1	C2	S3	H4	H5	H6
N1		1.2613	2.6642	1.0176	2.1013	2.5645
C2	1.2613		1.7606	1.8790	1.0949	2.2993
S3	2.6642	1.7606		3.5412	2.3848	1.3489
H4	1.0176	1.8790	3.5412		2.2653	3.5783
H5	2.1013	1.0949	2.3848	2.2653		3.2717
H6	2.5645	2.2993	1.3489	3.5783	3.2717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.824	N1	C2	H5	126.061
C2	N1	H4	110.634	C2	S3	H6	94.439
S3	C2	H5	111.115

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

using model chemistry: mPW1PW91/6-311G*

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	-0.486
2	C	-0.162
3	S	-0.062
4	H	0.296
5	H	0.229
6	H	0.185

	x	y	z	Total
	-0.604	1.265	0.000	1.402
CHELPG
AIM
ESP

	x	y	z
x	5.915	1.282	0.000
y	1.282	6.582	0.000
z	0.000	0.000	2.606

<r²>	67.322
(<r²>)^1/2	8.205