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	hartrees
Energy at 0K	-491.588379
Energy at 298.15K	-491.592184
HF Energy	-491.588379
Nuclear repulsion energy	94.679302

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'	3749	3390	2.19	191.69	0.34	0.51
2	A'	3253	2942	37.34	99.93	0.42	0.59
3	A'	2848	2576	0.06	122.51	0.36	0.53
4	A'	1848	1671	197.97	24.38	0.28	0.44
5	A'	1534	1388	38.45	6.38	0.10	0.19
6	A'	1320	1194	23.99	13.22	0.67	0.80
7	A'	1032	934	61.03	5.08	0.63	0.78
8	A'	761	688	74.90	4.30	0.15	0.27
9	A'	461	417	21.83	4.05	0.47	0.64
10	A"	1196	1082	9.15	0.14	0.75	0.86
11	A"	802	726	85.65	3.51	0.75	0.86
12	A"	376	340	56.15	3.85	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.211	1.061
C2	0.000	0.776
S3	-0.601	-0.885
H4	1.353	2.052
H5	-0.809	1.497
H6	0.596	-1.465

	N1	C2	S3	H4	H5	H6
N1		1.2443	2.6592	1.0020	2.0669	2.5990
C2	1.2443		1.7665	1.8604	1.0836	2.3185
S3	2.6592	1.7665		3.5284	2.3909	1.3303
H4	1.0020	1.8604	3.5284		2.2327	3.5976
H5	2.0669	1.0836	2.3909	2.2327		3.2779
H6	2.5990	2.3185	1.3303	3.5976	3.2779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.127	N1	C2	H5	125.072
C2	N1	H4	111.378	C2	S3	H6	95.923
S3	C2	H5	111.801

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

using model chemistry: HF/6-311G*

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	-0.551
2	C	-0.071
3	S	-0.084
4	H	0.308
5	H	0.225
6	H	0.172

	x	y	z	Total
	-0.687	1.491	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	5.665	1.132	0.000
y	1.132	6.016	0.000
z	0.000	0.000	2.536

<r²>	67.409
(<r²>)^1/2	8.210