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	hartrees
Energy at 0K	-492.861832
Energy at 298.15K	-492.865549
HF Energy	-492.861832
Nuclear repulsion energy	94.495402

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'	3528	3528	8.44	177.83	0.28	0.44
2	A'	3075	3075	22.07	113.95	0.36	0.52
3	A'	2713	2713	2.38	101.99	0.17	0.29
4	A'	1691	1691	193.13	30.61	0.21	0.35
5	A'	1392	1392	21.61	3.09	0.11	0.21
6	A'	1209	1209	27.67	11.14	0.38	0.55
7	A'	942	942	53.05	5.18	0.16	0.27
8	A'	719	719	74.68	5.63	0.05	0.09
9	A'	433	433	18.20	3.28	0.29	0.44
10	A"	1076	1076	2.26	0.24	0.75	0.86
11	A"	740	740	75.83	1.34	0.75	0.86
12	A"	390	390	30.23	0.19	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.227	1.052
C2	0.000	0.767
S3	-0.609	-0.878
H4	1.367	2.057
H5	-0.815	1.493
H6	0.601	-1.457

	N1	C2	S3	H4	H5	H6
N1		1.2595	2.6635	1.0152	2.0894	2.5852
C2	1.2595		1.7541	1.8799	1.0922	2.3032
S3	2.6635	1.7541		3.5384	2.3807	1.3410
H4	1.0152	1.8799	3.5384		2.2540	3.5963
H5	2.0894	1.0922	2.3807	2.2540		3.2725
H6	2.5852	2.3032	1.3410	3.5963	3.2725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.381	N1	C2	H5	125.216
C2	N1	H4	111.012	C2	S3	H6	95.243
S3	C2	H5	111.403

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.586
2	C	-0.323
3	S	0.405
4	H	0.272
5	H	0.234
6	H	-0.004

	x	y	z	Total
	-0.846	1.086	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	6.982	1.266	0.000
y	1.266	7.644	0.000
z	0.000	0.000	4.860

<r²>	67.247
(<r²>)^1/2	8.200