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	hartrees
Energy at 0K	-492.821133
Energy at 298.15K	-492.824748
HF Energy	-492.821133
Nuclear repulsion energy	94.557173

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'	3511	3511	10.41	186.12	0.30	0.46
2	A'	3089	3089	20.35	111.15	0.35	0.52
3	A'	2715	2715	3.38	100.12	0.22	0.37
4	A'	1707	1707	186.23	25.01	0.21	0.34
5	A'	1391	1391	22.56	3.96	0.07	0.14
6	A'	1200	1200	26.32	10.82	0.57	0.73
7	A'	932	932	54.04	3.88	0.37	0.54
8	A'	719	719	69.96	3.94	0.14	0.24
9	A'	432	432	18.99	3.59	0.37	0.54
10	A"	1083	1083	3.50	0.27	0.75	0.86
11	A"	740	740	75.73	1.88	0.75	0.86
12	A"	303	303	32.77	1.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.047
C2	0.000	0.766
S3	-0.610	-0.877
H4	1.369	2.055
H5	-0.813	1.495
H6	0.605	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.2594	2.6606	1.0178	2.0894	2.5656
C2	1.2594		1.7531	1.8801	1.0920	2.2894
S3	2.6606	1.7531		3.5374	2.3814	1.3391
H4	1.0178	1.8801	3.5374		2.2527	3.5793
H5	2.0894	1.0920	2.3814	2.2527		3.2614
H6	2.5656	2.2894	1.3391	3.5793	3.2614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.225	N1	C2	H5	125.244
C2	N1	H4	110.861	C2	S3	H6	94.580
S3	C2	H5	111.531

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

using model chemistry: M06-2X/Def2TZVPP

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	-0.282
2	C	-0.005
3	S	-0.092
4	H	0.152
5	H	0.103
6	H	0.124

	x	y	z	Total
	-0.841	1.112	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	6.377	1.280	0.000
y	1.280	7.079	0.000
z	0.000	0.000	3.716

<r²>	67.163
(<r²>)^1/2	8.195