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	hartrees
Energy at 0K	-490.275285
Energy at 298.15K	-490.278924
HF Energy	-490.275285
Nuclear repulsion energy	92.364078

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'	3413	3413	0.54	241.83	0.32	0.48
2	A'	3125	3125	23.35	106.49	0.46	0.63
3	A'	2484	2484	3.59	109.98	0.36	0.53
4	A'	1693	1693	139.85	5.08	0.22	0.36
5	A'	1381	1381	23.72	8.40	0.18	0.31
6	A'	1170	1170	80.98	18.55	0.74	0.85
7	A'	918	918	56.98	10.37	0.71	0.83
8	A'	636	636	106.12	10.48	0.32	0.49
9	A'	418	418	9.34	5.78	0.46	0.63
10	A"	1096	1096	1.93	0.27	0.75	0.86
11	A"	749	749	107.75	3.68	0.75	0.86
12	A"	375	375	66.41	7.83	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.239	1.064
C2	0.000	0.820
S3	-0.621	-0.906
H4	1.478	2.065
H5	-0.838	1.518
H6	0.628	-1.463

	N1	C2	S3	H4	H5	H6
N1		1.2625	2.7088	1.0299	2.1262	2.5993
C2	1.2625		1.8343	1.9327	1.0906	2.3679
S3	2.7088	1.8343		3.6379	2.4333	1.3675
H4	1.0299	1.9327	3.6379		2.3803	3.6292
H5	2.1262	1.0906	2.4333	2.3803		3.3218
H6	2.5993	2.3679	1.3675	3.6292	3.3218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.907	N1	C2	H5	129.117
C2	N1	H4	114.559	C2	S3	H6	94.252
S3	C2	H5	109.976

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

using model chemistry: wB97X-D/3-21G

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	-0.531
2	C	-0.234
3	S	0.098
4	H	0.297
5	H	0.247
6	H	0.123

	x	y	z	Total
	0.041	1.938	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	5.343	1.144	0.000
y	1.144	6.059	0.000
z	0.000	0.000	1.728

<r²>	69.579
(<r²>)^1/2	8.341