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	hartrees
Energy at 0K	-492.598415
Energy at 298.15K	-492.602115
HF Energy	-492.452538
Nuclear repulsion energy	93.571377

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'	3456	3310	0.65	220.89	0.31	0.48
2	A'	3078	2948	33.29	131.64	0.39	0.56
3	A'	2707	2593	0.32	109.16	0.27	0.43
4	A'	1658	1588	143.98	12.35	0.23	0.37
5	A'	1378	1320	26.83	5.13	0.11	0.20
6	A'	1201	1151	28.97	13.98	0.59	0.74
7	A'	927	888	43.33	5.36	0.51	0.67
8	A'	708	678	66.79	4.88	0.24	0.38
9	A'	424	406	15.63	3.47	0.44	0.61
10	A"	1055	1010	2.88	0.54	0.75	0.86
11	A"	731	700	64.77	3.59	0.75	0.86
12	A"	400	383	36.69	4.87	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.047
C2	0.000	0.779
S3	-0.618	-0.883
H4	1.375	2.067
H5	-0.828	1.509
H6	0.615	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2756	2.6843	1.0279	2.1258	2.5685
C2	1.2756		1.7735	1.8841	1.1038	2.3052
S3	2.6843	1.7735		3.5605	2.4015	1.3545
H4	1.0279	1.8841	3.5605		2.2727	3.5908
H5	2.1258	1.1038	2.4015	2.2727		3.2856
H6	2.5685	2.3052	1.3545	3.5908	3.2856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.530	N1	C2	H5	126.466
C2	N1	H4	109.291	C2	S3	H6	93.989
S3	C2	H5	111.003

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

using model chemistry: B2PLYP/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	-0.045
3	S	-0.028
4	H	0.097
5	H	0.046
6	H	0.095

	x	y	z	Total
	-0.565	1.142	0.000	1.274
CHELPG
AIM
ESP

	x	y	z
x	5.687	1.145	-0.000
y	1.145	6.575	0.000
z	-0.000	0.000	2.397

<r²>	67.940
(<r²>)^1/2	8.243