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	hartrees
Energy at 0K	-492.602014
Energy at 298.15K
HF Energy	-492.452559
Nuclear repulsion energy	93.597898

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'	3458	3313	0.67	220.54	0.31	0.48
2	A'	3080	2951	33.24	131.50	0.39	0.56
3	A'	2710	2597	0.32	109.05	0.27	0.43
4	A'	1659	1590	144.04	12.40	0.23	0.37
5	A'	1378	1321	26.83	5.12	0.11	0.20
6	A'	1202	1151	28.98	13.96	0.59	0.74
7	A'	927	889	43.42	5.34	0.51	0.67
8	A'	709	679	66.68	4.85	0.24	0.38
9	A'	424	406	15.68	3.46	0.44	0.61
10	A"	1056	1011	2.87	0.54	0.75	0.86
11	A"	732	701	64.82	3.58	0.75	0.86
12	A"	400	383	36.69	4.86	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.047
C2	0.000	0.778
S3	-0.618	-0.883
H4	1.375	2.066
H5	-0.828	1.508
H6	0.615	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2753	2.6836	1.0276	2.1253	2.5681
C2	1.2753		1.7728	1.8839	1.1036	2.3046
S3	2.6836	1.7728		3.5597	2.4006	1.3540
H4	1.0276	1.8839	3.5597		2.2723	3.5902
H5	2.1253	1.1036	2.4006	2.2723		3.2847
H6	2.5681	2.3046	1.3540	3.5902	3.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.543	N1	C2	H5	126.457
C2	N1	H4	109.306	C2	S3	H6	94.000
S3	C2	H5	110.999

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.165
2	C	-0.046
3	S	-0.028
4	H	0.097
5	H	0.046
6	H	0.095

	x	y	z	Total
	-0.565	1.140	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	5.685	1.145	-0.000
y	1.145	6.572	0.000
z	-0.000	0.000	2.397

<r²>	67.912
(<r²>)^1/2	8.241