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	hartrees
Energy at 0K	-492.857342
Energy at 298.15K	-492.861057
HF Energy	-492.857342
Nuclear repulsion energy	94.279476

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'	3517	3364	3.96	197.87	0.33	0.49
2	A'	3073	2940	31.46	120.64	0.41	0.58
3	A'	2711	2593	1.05	112.73	0.31	0.48
4	A'	1697	1623	179.72	15.64	0.24	0.38
5	A'	1395	1335	24.35	5.62	0.12	0.21
6	A'	1205	1153	28.36	12.32	0.63	0.77
7	A'	931	891	53.76	4.77	0.52	0.68
8	A'	713	682	79.44	4.69	0.23	0.38
9	A'	431	412	18.08	3.31	0.48	0.65
10	A"	1067	1021	2.45	0.32	0.75	0.86
11	A"	740	708	81.31	3.03	0.75	0.86
12	A"	397	380	46.10	3.84	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.231	1.046
C2	0.000	0.773
S3	-0.611	-0.879
H4	1.371	2.055
H5	-0.822	1.496
H6	0.612	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2612	2.6653	1.0179	2.1023	2.5650
C2	1.2612		1.7622	1.8766	1.0946	2.2989
S3	2.6653	1.7622		3.5410	2.3846	1.3466
H4	1.0179	1.8766	3.5410		2.2636	3.5788
H5	2.1023	1.0946	2.3846	2.2636		3.2698
H6	2.5650	2.2989	1.3466	3.5788	3.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.801	N1	C2	H5	126.198
C2	N1	H4	110.398	C2	S3	H6	94.430
S3	C2	H5	111.002

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	-0.348
2	C	-0.100
3	S	0.013
4	H	0.185
5	H	0.142
6	H	0.108

	x	y	z	Total
	-0.602	1.222	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	5.953	1.273	0.000
y	1.273	6.675	0.000
z	0.000	0.000	2.717

<r²>	67.335
(<r²>)^1/2	8.206