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	hartrees
Energy at 0K	-492.841208
Energy at 298.15K	-492.844889
HF Energy	-492.841208
Nuclear repulsion energy	93.716833

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'	3479	3349	3.73	191.74	0.34	0.50
2	A'	3066	2952	29.43	131.10	0.42	0.59
3	A'	2681	2581	0.00	109.73	0.26	0.41
4	A'	1662	1600	207.55	22.19	0.22	0.36
5	A'	1385	1333	17.68	3.88	0.10	0.18
6	A'	1192	1148	24.64	14.85	0.58	0.73
7	A'	932	897	57.17	6.23	0.35	0.52
8	A'	703	677	81.85	5.63	0.13	0.23
9	A'	427	411	18.03	4.66	0.38	0.55
10	A"	1047	1008	2.05	0.66	0.75	0.86
11	A"	729	702	92.89	1.87	0.75	0.86
12	A"	389	374	38.43	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.058
C2	0.000	0.774
S3	-0.615	-0.885
H4	1.381	2.071
H5	-0.823	1.500
H6	0.604	-1.464

	N1	C2	S3	H4	H5	H6
N1		1.2717	2.6861	1.0223	2.1092	2.6015
C2	1.2717		1.7697	1.8937	1.0968	2.3189
S3	2.6861	1.7697		3.5663	2.3938	1.3495
H4	1.0223	1.8937	3.5663		2.2762	3.6195
H5	2.1092	1.0968	2.3938	2.2762		3.2897
H6	2.6015	2.3189	1.3495	3.6195	3.2897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.223	N1	C2	H5	125.714
C2	N1	H4	110.817	C2	S3	H6	95.097
S3	C2	H5	111.063

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.386
2	C	-0.205
3	S	0.076
4	H	0.260
5	H	0.158
6	H	0.097

	x	y	z	Total
	-0.828	1.200	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	6.525	1.369	0.000
y	1.369	7.080	0.000
z	0.000	0.000	3.981

<r²>	68.376
(<r²>)^1/2	8.269