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	hartrees
Energy at 0K	-492.875048
Energy at 298.15K	-492.878741
HF Energy	-492.875048
Nuclear repulsion energy	93.801095

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	3342	0.03	222.89	0.34	0.51
2	A'	3042	2940	41.67	129.52	0.42	0.60
3	A'	2621	2533	0.32	118.17	0.33	0.50
4	A'	1668	1612	178.35	12.31	0.25	0.40
5	A'	1401	1354	26.92	5.81	0.13	0.23
6	A'	1213	1172	31.35	13.96	0.61	0.75
7	A'	940	908	54.37	5.33	0.51	0.67
8	A'	689	666	83.27	5.58	0.24	0.39
9	A'	432	417	15.65	3.58	0.48	0.65
10	A"	1058	1022	3.99	0.53	0.75	0.86
11	A"	733	708	86.31	3.44	0.75	0.86
12	A"	395	381	45.99	4.62	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.233	1.058
C2	0.000	0.779
S3	-0.612	-0.887
H4	1.377	2.068
H5	-0.827	1.498
H6	0.615	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2636	2.6805	1.0207	2.1060	2.5875
C2	1.2636		1.7751	1.8863	1.0959	2.3173
S3	2.6805	1.7751		3.5624	2.3951	1.3525
H4	1.0207	1.8863	3.5624		2.2766	3.6046
H5	2.1060	1.0959	2.3951	2.2766		3.2867
H6	2.5875	2.3173	1.3525	3.6046	3.2867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.909	N1	C2	H5	126.245
C2	N1	H4	110.886	C2	S3	H6	94.660
S3	C2	H5	110.846

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

using model chemistry: B3LYP/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	-0.460
2	C	-0.158
3	S	-0.048
4	H	0.285
5	H	0.215
6	H	0.166

	x	y	z	Total
	-0.601	1.271	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	6.014	1.312	0.000
y	1.312	6.787	0.000
z	0.000	0.000	2.627

<r²>	68.106
(<r²>)^1/2	8.253