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	hartrees
Energy at 0K	-492.815157
Energy at 298.15K	-492.818853
HF Energy	-492.815157
Nuclear repulsion energy	94.449969

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'	3492	3492	4.99	195.98	0.30	0.46
2	A'	3049	3049	27.35	124.28	0.36	0.53
3	A'	2687	2687	1.81	101.57	0.22	0.36
4	A'	1670	1670	179.61	22.93	0.21	0.34
5	A'	1378	1378	23.20	3.98	0.07	0.14
6	A'	1194	1194	29.10	10.57	0.53	0.69
7	A'	924	924	52.67	4.07	0.34	0.51
8	A'	709	709	70.96	4.36	0.16	0.28
9	A'	423	423	17.70	3.67	0.38	0.55
10	A"	1059	1059	2.45	0.32	0.75	0.86
11	A"	733	733	74.60	1.98	0.75	0.86
12	A"	398	398	32.20	1.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.230	1.052
C2	0.000	0.764
S3	-0.610	-0.878
H4	1.366	2.061
H5	-0.822	1.487
H6	0.605	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2627	2.6656	1.0179	2.0970	2.5819
C2	1.2627		1.7512	1.8832	1.0948	2.2986
S3	2.6656	1.7512		3.5405	2.3745	1.3444
H4	1.0179	1.8832	3.5405		2.2614	3.5954
H5	2.0970	1.0948	2.3745	2.2614		3.2688
H6	2.5819	2.2986	1.3444	3.5954	3.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.545	N1	C2	H5	125.474
C2	N1	H4	110.867	C2	S3	H6	94.988
S3	C2	H5	110.981

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

using model chemistry: B3PW91/Def2TZVPP

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	-0.291
2	C	0.017
3	S	-0.092
4	H	0.157
5	H	0.087
6	H	0.121

	x	y	z	Total
	-0.840	1.020	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	6.441	1.313	0.000
y	1.313	7.219	0.000
z	0.000	0.000	3.714

<r²>	67.180
(<r²>)^1/2	8.196