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	hartrees
Energy at 0K	-492.657965
Energy at 298.15K	-492.661678
HF Energy	-492.657965
Nuclear repulsion energy	94.445055

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'	3506	3370	4.98	201.27	0.30	0.46
2	A'	3062	2943	27.92	123.53	0.38	0.55
3	A'	2697	2592	1.79	102.13	0.23	0.38
4	A'	1688	1623	176.73	19.31	0.23	0.38
5	A'	1382	1328	24.85	4.16	0.08	0.15
6	A'	1196	1150	30.89	10.41	0.52	0.68
7	A'	923	888	51.40	4.33	0.34	0.50
8	A'	715	687	70.29	4.79	0.16	0.28
9	A'	425	408	17.90	3.35	0.38	0.55
10	A"	1066	1025	2.82	0.35	0.75	0.86
11	A"	737	708	72.10	2.44	0.75	0.86
12	A"	401	386	34.02	1.76	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.050
C2	0.000	0.767
S3	-0.609	-0.878
H4	1.364	2.058
H5	-0.822	1.489
H6	0.611	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2603	2.6638	1.0172	2.0968	2.5735
C2	1.2603		1.7546	1.8786	1.0942	2.2978
S3	2.6638	1.7546		3.5384	2.3767	1.3466
H4	1.0172	1.8786	3.5384		2.2599	3.5865
H5	2.0968	1.0942	2.3767	2.2599		3.2679
H6	2.5735	2.2978	1.3466	3.5865	3.2679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.308	N1	C2	H5	125.743
C2	N1	H4	110.696	C2	S3	H6	94.708
S3	C2	H5	110.949

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

using model chemistry: HSEh1PBE/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	-0.254
2	C	-0.012
3	S	-0.081
4	H	0.147
5	H	0.085
6	H	0.116

	x	y	z	Total
	-0.743	1.087	0.000	1.317
CHELPG
AIM
ESP

	x	y	z
x	6.290	1.257	0.000
y	1.257	7.129	0.000
z	0.000	0.000	3.452

<r²>	67.153
(<r²>)^1/2	8.195