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	hartrees
Energy at 0K	-486.887696
Energy at 298.15K	-486.891314
HF Energy	-486.831812
Nuclear repulsion energy	92.568764

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'	3510	3510	12.96	92.71	0.28	0.43
2	A'	3372	3372	2.26	42.01	0.59	0.74
3	A'	3022	3022	11.43	58.92	0.27	0.43
4	A'	1708	1708	62.36	7.26	0.20	0.33
5	A'	1451	1451	25.03	6.18	0.08	0.14
6	A'	1338	1338	7.56	22.33	0.72	0.84
7	A'	1072	1072	34.53	5.52	0.50	0.67
8	A'	834	834	36.71	3.64	0.25	0.40
9	A'	433	433	11.74	2.92	0.55	0.71
10	A"	1112	1112	1.48	0.39	0.75	0.86
11	A"	736	736	37.51	3.47	0.75	0.86
12	A"	415	415	24.60	6.52	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.300	1.009
C2	0.000	0.780
S3	-0.644	-0.871
H4	1.406	2.077
H5	-0.792	1.555
H6	0.585	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.3203	2.7042	1.0728	2.1619	2.5573
C2	1.3203		1.7717	1.9129	1.1076	2.3016
S3	2.7042	1.7717		3.5902	2.4298	1.3566
H4	1.0728	1.9129	3.5902		2.2592	3.6173
H5	2.1619	1.1076	2.4298	2.2592		3.3014
H6	2.5573	2.3016	1.3566	3.6173	3.3014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.299	N1	C2	H5	125.629
C2	N1	H4	105.669	C2	S3	H6	93.791
S3	C2	H5	113.071

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

using model chemistry: B2PLYP/STO-3G

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	-0.292
2	C	-0.076
3	S	0.155
4	H	0.142
5	H	0.068
6	H	0.004

	x	y	z	Total
	-0.979	0.628	0.000	1.163
CHELPG
AIM
ESP

	x	y	z
x	3.128	0.864	-0.000
y	0.864	3.900	0.000
z	-0.000	0.000	0.546

<r²>	67.274
(<r²>)^1/2	8.202