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	hartrees
Energy at 0K	-491.605851
Energy at 298.15K	-491.609647
HF Energy	-491.605851
Nuclear repulsion energy	94.544532

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'	3722	3381	9.99	185.34	0.32	0.49
2	A'	3235	2940	26.87	103.44	0.39	0.56
3	A'	2862	2600	0.61	113.82	0.29	0.45
4	A'	1838	1670	209.39	32.39	0.23	0.38
5	A'	1518	1380	33.87	5.75	0.08	0.14
6	A'	1296	1178	24.26	11.41	0.68	0.81
7	A'	1012	920	57.22	4.20	0.65	0.78
8	A'	756	687	76.37	4.29	0.17	0.29
9	A'	457	416	21.11	5.22	0.46	0.63
10	A"	1193	1084	6.62	0.51	0.75	0.86
11	A"	802	729	86.22	2.13	0.75	0.86
12	A"	370	336	49.31	2.43	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.208	1.069
C2	0.000	0.777
S3	-0.599	-0.889
H4	1.349	2.062
H5	-0.812	1.494
H6	0.600	-1.472

	N1	C2	S3	H4	H5	H6
N1		1.2423	2.6646	1.0031	2.0638	2.6128
C2	1.2423		1.7712	1.8627	1.0831	2.3284
S3	2.6646	1.7712		3.5364	2.3931	1.3337
H4	1.0031	1.8627	3.5364		2.2340	3.6128
H5	2.0638	1.0831	2.3931	2.2340		3.2856
H6	2.6128	2.3284	1.3337	3.6128	3.2856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.351	N1	C2	H5	124.978
C2	N1	H4	111.666	C2	S3	H6	96.141
S3	C2	H5	111.671

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

using model chemistry: HF/TZVP

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	-0.319
2	C	0.032
3	S	-0.082
4	H	0.179
5	H	0.098
6	H	0.091

	x	y	z	Total
	-0.778	1.463	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	5.906	1.163	0.000
y	1.163	6.241	0.000
z	0.000	0.000	3.055

<r²>	67.580
(<r²>)^1/2	8.221