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	hartrees
Energy at 0K	-492.582475
Energy at 298.15K	-492.586174
HF Energy	-492.436741
Nuclear repulsion energy	93.924810

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	3347	3.71	180.81	0.33	0.49
2	A'	3113	2965	27.51	124.88	0.41	0.58
3	A'	2741	2611	0.12	106.53	0.25	0.41
4	A'	1649	1571	182.08	22.20	0.21	0.34
5	A'	1399	1332	17.18	5.69	0.10	0.17
6	A'	1207	1150	22.93	15.32	0.58	0.73
7	A'	948	903	59.65	5.67	0.37	0.54
8	A'	725	691	78.50	4.52	0.11	0.20
9	A'	432	412	19.80	4.35	0.37	0.54
10	A"	1056	1006	1.86	0.63	0.75	0.86
11	A"	736	701	94.19	1.73	0.75	0.86
12	A"	383	365	38.20	0.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.046
C2	0.000	0.771
S3	-0.619	-0.878
H4	1.387	2.057
H5	-0.811	1.504
H6	0.595	-1.452

	N1	C2	S3	H4	H5	H6
N1		1.2765	2.6798	1.0206	2.1083	2.5813
C2	1.2765		1.7617	1.8913	1.0933	2.3012
S3	2.6798	1.7617		3.5549	2.3901	1.3420
H4	1.0206	1.8913	3.5549		2.2669	3.5969
H5	2.1083	1.0933	2.3901	2.2669		3.2732
H6	2.5813	2.3012	1.3420	3.5969	3.2732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.980	N1	C2	H5	125.486
C2	N1	H4	110.347	C2	S3	H6	94.743
S3	C2	H5	111.534

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

using model chemistry: B2PLYP/6-31+G**

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	-0.393
2	C	-0.194
3	S	0.078
4	H	0.259
5	H	0.156
6	H	0.093

	x	y	z	Total
	-0.850	1.223	0.000	1.489
CHELPG
AIM
ESP

	x	y	z
x	6.451	1.343	-0.002
y	1.343	6.910	-0.003
z	-0.002	-0.003	3.943

<r²>	68.152
(<r²>)^1/2	8.255