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	hartrees
Energy at 0K	-492.580466
Energy at 298.15K	-492.584182
HF Energy	-492.580466
Nuclear repulsion energy	94.174352

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'	3495	3324	0.40	196.82	0.32	0.49
2	A'	3099	2947	31.66	107.88	0.42	0.59
3	A'	2732	2598	0.88	106.32	0.35	0.51
4	A'	1710	1626	164.95	15.07	0.23	0.38
5	A'	1409	1340	23.33	6.35	0.18	0.31
6	A'	1217	1158	31.39	15.54	0.70	0.82
7	A'	947	900	53.99	6.29	0.62	0.77
8	A'	726	691	73.31	4.92	0.27	0.42
9	A'	433	412	17.62	3.32	0.47	0.64
10	A"	1069	1017	3.55	0.32	0.75	0.86
11	A"	741	705	79.05	5.00	0.75	0.86
12	A"	406	386	44.61	1.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.042
C2	0.000	0.773
S3	-0.614	-0.877
H4	1.378	2.054
H5	-0.824	1.498
H6	0.606	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2668	2.6670	1.0216	2.1112	2.5691
C2	1.2668		1.7605	1.8816	1.0971	2.3021
S3	2.6670	1.7605		3.5440	2.3839	1.3470
H4	1.0216	1.8816	3.5440		2.2709	3.5862
H5	2.1112	1.0971	2.3839	2.2709		3.2743
H6	2.5691	2.3021	1.3470	3.5862	3.2743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.686	N1	C2	H5	126.386
C2	N1	H4	110.159	C2	S3	H6	94.666
S3	C2	H5	110.928

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.531
2	C	-0.116
3	S	-0.009
4	H	0.319
5	H	0.193
6	H	0.143

	x	y	z	Total
	-0.599	1.255	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	5.654	1.245	0.000
y	1.245	6.337	0.000
z	0.000	0.000	2.576

<r²>	67.261
(<r²>)^1/2	8.201