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	hartrees
Energy at 0K	-492.908305
Energy at 298.15K	-492.911985
HF Energy	-492.908305
Nuclear repulsion energy	94.022068

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'	3467	3354	6.20	205.62	0.29	0.45
2	A'	3044	2945	25.48	127.79	0.37	0.54
3	A'	2663	2576	1.54	106.32	0.17	0.29
4	A'	1653	1599	197.98	25.71	0.22	0.36
5	A'	1379	1334	22.26	2.77	0.13	0.24
6	A'	1194	1155	29.90	12.82	0.36	0.53
7	A'	922	892	52.53	6.24	0.15	0.26
8	A'	692	669	76.82	7.18	0.08	0.14
9	A'	424	410	15.65	3.77	0.29	0.45
10	A"	1055	1020	2.03	0.32	0.75	0.86
11	A"	729	706	75.69	1.55	0.75	0.86
12	A"	384	372	27.46	0.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.065
C2	0.000	0.771
S3	-0.609	-0.886
H4	1.369	2.073
H5	-0.824	1.489
H6	0.606	-1.467

	N1	C2	S3	H4	H5	H6
N1		1.2629	2.6800	1.0181	2.0955	2.6072
C2	1.2629		1.7657	1.8890	1.0925	2.3191
S3	2.6800	1.7657		3.5593	2.3845	1.3473
H4	1.0181	1.8890	3.5593		2.2690	3.6215
H5	2.0955	1.0925	2.3845	2.2690		3.2837
H6	2.6072	2.3191	1.3473	3.6215	3.2837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.624	N1	C2	H5	125.505
C2	N1	H4	111.364	C2	S3	H6	95.369
S3	C2	H5	110.871

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.468
2	C	-0.039
3	S	-0.093
4	H	0.092
5	H	0.374
6	H	0.134

	x	y	z	Total
	-0.873	1.014	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	7.125	1.341	0.000
y	1.341	7.941	0.000
z	0.000	0.000	4.919

<r²>	68.060
(<r²>)^1/2	8.250