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	hartrees
Energy at 0K	-492.881487
Energy at 298.15K	-492.885179
HF Energy	-492.881487
Nuclear repulsion energy	94.464163

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'	3515	3515	7.99	191.17	0.28	0.44
2	A'	3071	3071	22.63	119.62	0.36	0.53
3	A'	2704	2704	2.73	104.13	0.17	0.29
4	A'	1683	1683	194.39	27.63	0.21	0.35
5	A'	1383	1383	22.15	2.61	0.12	0.21
6	A'	1198	1198	27.48	11.64	0.37	0.54
7	A'	925	925	53.66	5.97	0.14	0.25
8	A'	715	715	72.53	6.38	0.07	0.12
9	A'	425	425	18.04	3.30	0.30	0.47
10	A"	1065	1065	2.02	0.29	0.75	0.86
11	A"	737	737	75.32	1.45	0.75	0.86
12	A"	392	392	29.11	0.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.227	1.052
C2	0.000	0.766
S3	-0.609	-0.878
H4	1.366	2.059
H5	-0.819	1.489
H6	0.607	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2603	2.6645	1.0161	2.0929	2.5817
C2	1.2603		1.7537	1.8804	1.0926	2.3014
S3	2.6645	1.7537		3.5393	2.3767	1.3450
H4	1.0161	1.8804	3.5393		2.2581	3.5937
H5	2.0929	1.0926	2.3767	2.2581		3.2701
H6	2.5817	2.3014	1.3450	3.5937	3.2701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.437	N1	C2	H5	125.460
C2	N1	H4	110.938	C2	S3	H6	95.011
S3	C2	H5	111.103

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

using model chemistry: mPW1PW91/daug-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	-0.928
2	C	0.055
3	S	-0.451
4	H	0.225
5	H	0.821
6	H	0.278

	x	y	z	Total
	-0.845	1.030	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	7.001	1.296	0.000
y	1.296	7.751	0.000
z	0.000	0.000	4.826

<r²>	67.291
(<r²>)^1/2	8.203