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	hartrees
Energy at 0K	-492.660695
Energy at 298.15K	-492.664401
HF Energy	-492.660695
Nuclear repulsion energy	94.443230

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'	3509	3375	8.38	193.52	0.28	0.44
2	A'	3065	2948	22.80	123.36	0.36	0.53
3	A'	2696	2593	2.93	104.69	0.17	0.29
4	A'	1681	1617	195.16	27.61	0.21	0.35
5	A'	1378	1325	21.93	2.48	0.11	0.20
6	A'	1194	1148	27.70	11.97	0.37	0.54
7	A'	922	887	53.89	5.90	0.14	0.25
8	A'	716	689	72.08	6.30	0.07	0.13
9	A'	425	409	18.10	3.34	0.29	0.45
10	A"	1061	1020	1.90	0.30	0.75	0.86
11	A"	735	707	76.05	1.49	0.75	0.86
12	A"	395	380	29.01	0.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.051
C2	0.000	0.766
S3	-0.610	-0.878
H4	1.368	2.059
H5	-0.820	1.489
H6	0.608	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2609	2.6646	1.0169	2.0948	2.5798
C2	1.2609		1.7534	1.8821	1.0939	2.3007
S3	2.6646	1.7534		3.5404	2.3769	1.3468
H4	1.0169	1.8821	3.5404		2.2610	3.5927
H5	2.0948	1.0939	2.3769	2.2610		3.2709
H6	2.5798	2.3007	1.3468	3.5927	3.2709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.428	N1	C2	H5	125.503
C2	N1	H4	110.981	C2	S3	H6	94.923
S3	C2	H5	111.070

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.488
2	C	-0.014
3	S	-0.143
4	H	0.103
5	H	0.377
6	H	0.165

	x	y	z	Total
	-0.843	1.028	0.000	1.329
CHELPG
AIM
ESP

	x	y	z
x	7.016	1.305	0.000
y	1.305	7.775	0.000
z	0.000	0.000	4.827

<r²>	67.346
(<r²>)^1/2	8.206