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	hartrees
Energy at 0K	-492.618931
Energy at 298.15K	-492.622614
HF Energy	-492.464958
Nuclear repulsion energy	93.524209

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'	3477	3477	4.84	198.86	0.28	0.44
2	A'	3089	3089	23.13	125.28	0.36	0.53
3	A'	2688	2688	1.72	106.95	0.16	0.28
4	A'	1631	1631	176.85	26.05	0.20	0.33
5	A'	1371	1371	21.89	3.68	0.09	0.17
6	A'	1202	1202	25.99	14.11	0.38	0.55
7	A'	922	922	51.20	5.66	0.18	0.30
8	A'	709	709	72.21	6.40	0.08	0.15
9	A'	422	422	17.58	3.70	0.28	0.44
10	A"	1044	1044	1.86	0.34	0.75	0.86
11	A"	730	730	76.78	1.45	0.75	0.86
12	A"	382	382	28.85	0.07	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.248	1.052
C2	0.000	0.776
S3	-0.619	-0.884
H4	1.384	2.067
H5	-0.819	1.511
H6	0.607	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2780	2.6894	1.0238	2.1169	2.5936
C2	1.2780		1.7712	1.8929	1.1005	2.3176
S3	2.6894	1.7712		3.5664	2.4029	1.3553
H4	1.0238	1.8929	3.5664		2.2721	3.6125
H5	2.1169	1.1005	2.4029	2.2721		3.2962
H6	2.5936	2.3176	1.3553	3.6125	3.2962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.959	N1	C2	H5	125.589
C2	N1	H4	110.153	C2	S3	H6	94.750
S3	C2	H5	111.451

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.319
2	C	0.396
3	S	0.155
4	H	-0.013
5	H	-0.327
6	H	0.107

	x	y	z	Total
	-0.861	1.064	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	7.057	1.336	-0.001
y	1.336	7.796	-0.002
z	-0.001	-0.002	4.786

<r²>	68.588
(<r²>)^1/2	8.282