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	hartrees
Energy at 0K	-492.767179
Energy at 298.15K	-492.770832
HF Energy	-492.767179
Nuclear repulsion energy	93.444819

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'	3356	3290	1.03	215.02	0.32	0.49
2	A'	2999	2940	46.24	122.04	0.44	0.61
3	A'	2640	2588	3.81	107.36	0.34	0.51
4	A'	1626	1594	159.83	11.63	0.23	0.37
5	A'	1371	1344	21.67	6.97	0.19	0.32
6	A'	1196	1173	32.23	16.22	0.69	0.82
7	A'	923	905	47.85	6.86	0.58	0.74
8	A'	685	672	75.83	6.77	0.28	0.44
9	A'	425	416	13.55	3.62	0.46	0.63
10	A"	1019	999	2.78	0.60	0.75	0.86
11	A"	713	700	73.17	5.38	0.75	0.86
12	A"	399	391	40.55	1.28	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.249	1.051
C2	0.000	0.780
S3	-0.618	-0.884
H4	1.378	2.072
H5	-0.834	1.501
H6	0.608	-1.458

	N1	C2	S3	H4	H5	H6
N1		1.2781	2.6893	1.0290	2.1312	2.5892
C2	1.2781		1.7751	1.8895	1.1027	2.3185
S3	2.6893	1.7751		3.5674	2.3946	1.3541
H4	1.0290	1.8895	3.5674		2.2854	3.6126
H5	2.1312	1.1027	2.3946	2.2854		3.2913
H6	2.5892	2.3185	1.3541	3.6126	3.2913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.651	N1	C2	H5	126.907
C2	N1	H4	109.494	C2	S3	H6	94.663
S3	C2	H5	110.442

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

using model chemistry: B97D3/6-31G*

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	-0.502
2	C	-0.093
3	S	-0.005
4	H	0.298
5	H	0.170
6	H	0.132

	x	y	z	Total
	-0.610	1.140	0.000	1.293
CHELPG
AIM
ESP

	x	y	z
x	5.775	1.316	0.000
y	1.316	6.627	0.000
z	0.000	0.000	2.579

<r²>	68.008
(<r²>)^1/2	8.247