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	hartrees
Energy at 0K	-492.597820
Energy at 298.15K	-492.601523
HF Energy	-492.597820
Nuclear repulsion energy	94.357356

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'	3513	3365	3.64	185.15	0.31	0.48
2	A'	3073	2943	27.50	100.39	0.41	0.58
3	A'	2713	2598	1.49	92.42	0.28	0.44
4	A'	1701	1629	164.18	16.94	0.25	0.40
5	A'	1380	1322	23.91	4.84	0.14	0.24
6	A'	1195	1144	32.07	12.99	0.64	0.78
7	A'	924	885	49.71	4.69	0.45	0.62
8	A'	716	686	68.65	5.41	0.17	0.30
9	A'	423	405	18.00	2.90	0.42	0.59
10	A"	1067	1022	3.94	0.46	0.75	0.86
11	A"	738	707	64.87	4.19	0.75	0.86
12	A"	401	384	34.16	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.233	1.047
C2	0.000	0.769
S3	-0.611	-0.877
H4	1.365	2.057
H5	-0.828	1.488
H6	0.608	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2637	2.6646	1.0193	2.1073	2.5718
C2	1.2637		1.7557	1.8774	1.0967	2.2987
S3	2.6646	1.7557		3.5379	2.3753	1.3459
H4	1.0193	1.8774	3.5379		2.2657	3.5863
H5	2.1073	1.0967	2.3753	2.2657		3.2685
H6	2.5718	2.2987	1.3459	3.5863	3.2685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.066	N1	C2	H5	126.300
C2	N1	H4	110.179	C2	S3	H6	94.736
S3	C2	H5	110.633

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.417
2	C	-0.001
3	S	-0.192
4	H	0.257
5	H	0.149
6	H	0.204

	x	y	z	Total
	-0.639	1.116	0.000	1.286
CHELPG
AIM
ESP

	x	y	z
x	5.850	1.273	0.000
y	1.273	6.687	0.000
z	0.000	0.000	3.302

<r²>	67.017
(<r²>)^1/2	8.186