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	hartrees
Energy at 0K	-492.876393
Energy at 298.15K	-492.880089
HF Energy	-492.876393
Nuclear repulsion energy	93.897315

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'	3435	3309	0.33	222.17	0.34	0.51
2	A'	3051	2939	42.33	129.49	0.42	0.60
3	A'	2639	2542	0.21	114.81	0.33	0.50
4	A'	1652	1591	170.55	12.98	0.23	0.37
5	A'	1398	1347	26.70	6.12	0.12	0.21
6	A'	1215	1170	27.50	14.00	0.62	0.77
7	A'	935	900	55.77	5.15	0.50	0.67
8	A'	697	671	78.38	5.68	0.25	0.40
9	A'	423	407	17.48	3.36	0.49	0.66
10	A"	1054	1016	3.38	0.47	0.75	0.86
11	A"	733	706	85.34	3.49	0.75	0.86
12	A"	406	391	46.46	4.30	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.241	1.044
C2	0.000	0.778
S3	-0.616	-0.881
H4	1.386	2.056
H5	-0.821	1.503
H6	0.610	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2690	2.6744	1.0226	2.1119	2.5691
C2	1.2690		1.7692	1.8858	1.0954	2.3065
S3	2.6744	1.7692		3.5545	2.3927	1.3508
H4	1.0226	1.8858	3.5545		2.2751	3.5876
H5	2.1119	1.0954	2.3927	2.2751		3.2787
H6	2.5691	2.3065	1.3508	3.5876	3.2787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.495	N1	C2	H5	126.407
C2	N1	H4	110.295	C2	S3	H6	94.383
S3	C2	H5	111.098

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

using model chemistry: TPSSh/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	-0.476
2	C	-0.143
3	S	-0.062
4	H	0.284
5	H	0.217
6	H	0.179

	x	y	z	Total
	-0.601	1.253	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	6.003	1.326	0.000
y	1.326	6.745	0.000
z	0.000	0.000	2.608

<r²>	67.761
(<r²>)^1/2	8.232