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	hartrees
Energy at 0K	-492.745758
Energy at 298.15K	-492.749358
HF Energy	-492.745758
Nuclear repulsion energy	94.152743

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'	3514	3340	2.64	211.56	0.32	0.48
2	A'	3108	2954	26.75	108.91	0.41	0.58
3	A'	2726	2591	0.13	112.82	0.33	0.50
4	A'	1733	1647	166.63	15.49	0.24	0.38
5	A'	1401	1332	24.03	6.16	0.19	0.32
6	A'	1205	1145	30.68	16.28	0.71	0.83
7	A'	936	890	53.48	6.67	0.62	0.77
8	A'	721	685	72.99	4.67	0.25	0.40
9	A'	433	412	17.80	3.50	0.45	0.62
10	A"	1084	1030	4.46	0.47	0.75	0.86
11	A"	742	705	76.99	5.58	0.75	0.86
12	A"	294	280	44.08	1.31	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.042
C2	0.000	0.777
S3	-0.614	-0.879
H4	1.379	2.053
H5	-0.819	1.504
H6	0.607	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2640	2.6668	1.0214	2.1058	2.5602
C2	1.2640		1.7660	1.8790	1.0953	2.2979
S3	2.6668	1.7660		3.5454	2.3925	1.3428
H4	1.0214	1.8790	3.5454		2.2648	3.5774
H5	2.1058	1.0953	2.3925	2.2648		3.2710
H6	2.5602	2.2979	1.3428	3.5774	3.2710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.449	N1	C2	H5	126.242
C2	N1	H4	110.154	C2	S3	H6	94.335
S3	C2	H5	111.310

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

using model chemistry: M06-2X/6-31G**

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	-0.491
2	C	-0.049
3	S	0.023
4	H	0.264
5	H	0.151
6	H	0.103

	x	y	z	Total
	-0.577	1.337	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.675	1.189	0.000
y	1.189	6.343	0.000
z	0.000	0.000	2.616

<r²>	67.330
(<r²>)^1/2	8.206