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	hartrees
Energy at 0K	-492.819653
Energy at 298.15K	-492.823266
HF Energy	-492.819653
Nuclear repulsion energy	94.545953

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'	3516	3516	13.55	177.58	0.30	0.46
2	A'	3083	3083	16.91	102.77	0.36	0.53
3	A'	2714	2714	4.45	99.74	0.17	0.29
4	A'	1703	1703	193.61	27.57	0.22	0.37
5	A'	1389	1389	21.27	3.16	0.06	0.11
6	A'	1197	1197	25.44	11.06	0.49	0.65
7	A'	932	932	55.09	5.05	0.15	0.26
8	A'	720	720	70.93	5.48	0.06	0.11
9	A'	432	432	19.12	3.51	0.30	0.46
10	A"	1080	1080	2.97	0.20	0.75	0.86
11	A"	739	739	76.05	1.64	0.75	0.86
12	A"	300	300	28.80	0.39	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.048
C2	0.000	0.766
S3	-0.610	-0.877
H4	1.369	2.056
H5	-0.813	1.495
H6	0.604	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2595	2.6610	1.0182	2.0889	2.5692
C2	1.2595		1.7531	1.8810	1.0919	2.2919
S3	2.6610	1.7531		3.5384	2.3815	1.3394
H4	1.0182	1.8810	3.5384		2.2527	3.5833
H5	2.0889	1.0919	2.3815	2.2527		3.2635
H6	2.5692	2.2919	1.3394	3.5833	3.2635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.256	N1	C2	H5	125.194
C2	N1	H4	110.897	C2	S3	H6	94.708
S3	C2	H5	111.551

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

using model chemistry: M06-2X/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	-0.817
2	C	0.409
3	S	-0.191
4	H	0.215
5	H	0.194
6	H	0.190

	x	y	z	Total
	-0.874	1.065	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	6.734	1.310	0.000
y	1.310	7.434	0.000
z	0.000	0.000	4.616

<r²>	67.284
(<r²>)^1/2	8.203