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	hartrees
Energy at 0K	-492.875451
Energy at 298.15K	-492.879162
HF Energy	-492.875451
Nuclear repulsion energy	94.634766

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'	3524	3524	8.08	180.02	0.30	0.47
2	A'	3068	3068	22.69	114.46	0.37	0.54
3	A'	2708	2708	3.09	96.70	0.18	0.31
4	A'	1684	1684	191.01	27.46	0.22	0.36
5	A'	1384	1384	21.04	2.73	0.08	0.14
6	A'	1195	1195	26.60	10.94	0.45	0.62
7	A'	931	931	55.52	4.91	0.15	0.27
8	A'	720	720	70.62	5.36	0.07	0.14
9	A'	426	426	18.85	3.43	0.31	0.47
10	A"	1066	1066	2.06	0.24	0.75	0.86
11	A"	737	737	77.12	1.45	0.75	0.86
12	A"	396	396	28.97	0.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.049
C2	0.000	0.762
S3	-0.609	-0.875
H4	1.366	2.056
H5	-0.818	1.487
H6	0.603	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2606	2.6599	1.0163	2.0923	2.5782
C2	1.2606		1.7471	1.8813	1.0930	2.2955
S3	2.6599	1.7471		3.5343	2.3713	1.3423
H4	1.0163	1.8813	3.5343		2.2574	3.5903
H5	2.0923	1.0930	2.3713	2.2574		3.2649
H6	2.5782	2.2955	1.3423	3.5903	3.2649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.535	N1	C2	H5	125.346
C2	N1	H4	110.976	C2	S3	H6	95.074
S3	C2	H5	111.118

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.757
2	C	0.486
3	S	-0.197
4	H	0.163
5	H	0.133
6	H	0.172

	x	y	z	Total
	-0.884	1.002	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	6.812	1.329	0.000
y	1.329	7.520	0.000
z	0.000	0.000	4.616

<r²>	67.103
(<r²>)^1/2	8.192