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	hartrees
Energy at 0K	-486.973421
Energy at 298.15K	-486.977076
HF Energy	-486.973421
Nuclear repulsion energy	93.177578

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'	3532	3116	7.65	91.74	0.28	0.43
2	A'	3381	2982	1.09	41.28	0.60	0.75
3	A'	3022	2666	9.34	58.02	0.28	0.44
4	A'	1759	1552	77.20	9.66	0.16	0.28
5	A'	1470	1297	27.14	4.99	0.10	0.17
6	A'	1338	1180	8.69	20.80	0.74	0.85
7	A'	1064	939	31.56	5.78	0.49	0.65
8	A'	851	751	41.61	4.58	0.28	0.44
9	A'	438	387	12.73	2.92	0.55	0.71
10	A"	1116	985	1.02	0.31	0.75	0.86
11	A"	748	660	42.27	3.46	0.75	0.86
12	A"	436	384	29.20	6.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.289	1.005
C2	0.000	0.773
S3	-0.638	-0.865
H4	1.394	2.069
H5	-0.797	1.539
H6	0.591	-1.441

	N1	C2	S3	H4	H5	H6
N1		1.3096	2.6848	1.0699	2.1535	2.5431
C2	1.3096		1.7576	1.9039	1.1057	2.2915
S3	2.6848	1.7576		3.5693	2.4093	1.3578
H4	1.0699	1.9039	3.5693		2.2546	3.6009
H5	2.1535	1.1057	2.4093	2.2546		3.2877
H6	2.5431	2.2915	1.3578	3.6009	3.2877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.479	N1	C2	H5	125.940
C2	N1	H4	105.839	C2	S3	H6	93.820
S3	C2	H5	112.581

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

using model chemistry: PBE1PBE/STO-3G

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	-0.308
2	C	-0.093
3	S	0.143
4	H	0.153
5	H	0.081
6	H	0.024

	x	y	z	Total
	-0.981	0.560	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	3.124	0.880	0.000
y	0.880	3.883	0.000
z	0.000	0.000	0.549

<r²>	66.486
(<r²>)^1/2	8.154