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	hartrees
Energy at 0K	-492.569973
Energy at 298.15K	-492.573632
HF Energy	-492.569973
Nuclear repulsion energy	93.495123

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'	3366	3331	0.11	226.57	0.34	0.51
2	A'	2963	2932	44.45	143.29	0.43	0.60
3	A'	2547	2521	0.30	117.43	0.31	0.48
4	A'	1613	1597	167.75	10.68	0.22	0.37
5	A'	1349	1335	24.08	5.01	0.15	0.26
6	A'	1176	1164	31.04	14.18	0.58	0.74
7	A'	904	895	52.89	5.59	0.45	0.63
8	A'	680	673	78.28	6.91	0.30	0.46
9	A'	421	416	15.59	3.38	0.49	0.66
10	A"	1008	997	2.56	0.90	0.75	0.86
11	A"	712	704	86.24	3.62	0.75	0.86
12	A"	410	405	44.88	4.79	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.049
C2	0.000	0.778
S3	-0.619	-0.884
H4	1.387	2.069
H5	-0.834	1.503
H6	0.624	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2749	2.6854	1.0295	2.1294	2.5717
C2	1.2749		1.7736	1.8945	1.1052	2.3110
S3	2.6854	1.7736		3.5694	2.3966	1.3645
H4	1.0295	1.8945	3.5694		2.2926	3.5971
H5	2.1294	1.1052	2.3966	2.2926		3.2908
H6	2.5717	2.3110	1.3645	3.5971	3.2908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.662	N1	C2	H5	126.781
C2	N1	H4	110.137	C2	S3	H6	93.946
S3	C2	H5	110.558

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.444
2	C	-0.188
3	S	-0.049
4	H	0.284
5	H	0.220
6	H	0.178

	x	y	z	Total
	-0.551	1.186	0.000	1.308
CHELPG
AIM
ESP

	x	y	z
x	6.191	1.370	0.000
y	1.370	7.051	0.000
z	0.000	0.000	2.661

<r²>	68.245
(<r²>)^1/2	8.261