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	hartrees
Energy at 0K	-492.629488
Energy at 298.15K	-492.633199
HF Energy	-492.629488
Nuclear repulsion energy	94.623846

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'	3521	3521	8.58	182.66	0.30	0.47
2	A'	3062	3062	22.06	116.75	0.37	0.54
3	A'	2703	2703	3.45	97.48	0.18	0.31
4	A'	1684	1684	190.67	27.67	0.22	0.36
5	A'	1379	1379	20.66	2.53	0.08	0.14
6	A'	1192	1192	26.12	11.25	0.44	0.62
7	A'	928	928	55.88	4.97	0.15	0.26
8	A'	722	722	69.62	5.34	0.08	0.14
9	A'	425	425	19.17	3.36	0.31	0.47
10	A"	1063	1063	2.01	0.27	0.75	0.86
11	A"	736	736	77.36	1.50	0.75	0.86
12	A"	398	398	29.11	0.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.229	1.047
C2	0.000	0.762
S3	-0.610	-0.875
H4	1.367	2.055
H5	-0.819	1.488
H6	0.604	-1.451

	N1	C2	S3	H4	H5	H6
N1		1.2614	2.6594	1.0174	2.0949	2.5749
C2	1.2614		1.7464	1.8818	1.0946	2.2940
S3	2.6594	1.7464		3.5341	2.3718	1.3440
H4	1.0174	1.8818	3.5341		2.2588	3.5879
H5	2.0949	1.0946	2.3718	2.2588		3.2656
H6	2.5749	2.2940	1.3440	3.5879	3.2656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.491	N1	C2	H5	125.387
C2	N1	H4	110.887	C2	S3	H6	94.967
S3	C2	H5	111.121

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

using model chemistry: PBE1PBE/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	-0.770
2	C	0.511
3	S	-0.210
4	H	0.162
5	H	0.134
6	H	0.173

	x	y	z	Total
	-0.874	1.007	0.000	1.334
CHELPG
AIM
ESP

	x	y	z
x	6.843	1.329	0.000
y	1.329	7.546	0.000
z	0.000	0.000	4.632

<r²>	67.127
(<r²>)^1/2	8.193