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	hartrees
Energy at 0K	-492.555798
Energy at 298.15K	-492.559513
HF Energy	-492.555798
Nuclear repulsion energy	94.188889

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'	3499	3325	0.54	194.16	0.32	0.49
2	A'	3102	2947	30.36	106.93	0.42	0.59
3	A'	2738	2602	0.75	106.07	0.35	0.52
4	A'	1712	1627	163.95	15.32	0.24	0.38
5	A'	1409	1339	23.16	6.35	0.18	0.31
6	A'	1218	1157	31.02	15.41	0.70	0.82
7	A'	946	899	54.22	6.28	0.63	0.77
8	A'	728	692	72.98	4.81	0.27	0.42
9	A'	433	411	17.91	3.30	0.47	0.64
10	A"	1070	1017	3.53	0.30	0.75	0.86
11	A"	741	705	79.46	4.95	0.75	0.86
12	A"	404	384	45.11	1.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.041
C2	0.000	0.773
S3	-0.614	-0.877
H4	1.378	2.053
H5	-0.823	1.498
H6	0.605	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2670	2.6664	1.0216	2.1113	2.5682
C2	1.2670		1.7600	1.8813	1.0972	2.3014
S3	2.6664	1.7600		3.5432	2.3840	1.3465
H4	1.0216	1.8813	3.5432		2.2701	3.5853
H5	2.1113	1.0972	2.3840	2.2701		3.2739
H6	2.5682	2.3014	1.3465	3.5853	3.2739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.666	N1	C2	H5	126.364
C2	N1	H4	110.112	C2	S3	H6	94.669
S3	C2	H5	110.969

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

using model chemistry: PBE1PBE/6-31G*

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	-0.532
2	C	-0.121
3	S	-0.009
4	H	0.321
5	H	0.196
6	H	0.145

	x	y	z	Total
	-0.594	1.260	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	5.649	1.243	0.000
y	1.243	6.320	0.000
z	0.000	0.000	2.576

<r²>	67.241
(<r²>)^1/2	8.200