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	hartrees
Energy at 0K	-492.570734
Energy at 298.15K	-492.574449
HF Energy	-492.570734
Nuclear repulsion energy	94.230037

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'	3532	3374	6.47	178.03	0.33	0.50
2	A'	3096	2957	24.95	126.01	0.40	0.58
3	A'	2730	2608	0.51	107.15	0.26	0.41
4	A'	1694	1618	203.28	24.27	0.21	0.35
5	A'	1389	1327	17.18	3.63	0.10	0.18
6	A'	1196	1143	23.28	14.12	0.60	0.75
7	A'	936	894	59.46	5.72	0.37	0.54
8	A'	730	697	78.24	4.60	0.13	0.24
9	A'	431	412	20.71	4.17	0.37	0.54
10	A"	1058	1011	1.83	0.67	0.75	0.86
11	A"	739	706	95.46	1.81	0.75	0.86
12	A"	400	382	41.44	0.19	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.239	1.043
C2	0.000	0.768
S3	-0.615	-0.876
H4	1.382	2.053
H5	-0.817	1.500
H6	0.604	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2688	2.6680	1.0200	2.1061	2.5700
C2	1.2688		1.7556	1.8867	1.0968	2.2968
S3	2.6680	1.7556		3.5448	2.3846	1.3463
H4	1.0200	1.8867	3.5448		2.2675	3.5857
H5	2.1061	1.0968	2.3846	2.2675		3.2723
H6	2.5700	2.2968	1.3463	3.5857	3.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.999	N1	C2	H5	125.666
C2	N1	H4	110.567	C2	S3	H6	94.616
S3	C2	H5	111.335

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.384
2	C	-0.239
3	S	0.061
4	H	0.272
5	H	0.181
6	H	0.110

	x	y	z	Total
	-0.786	1.230	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	6.415	1.326	0.000
y	1.326	6.879	0.000
z	0.000	0.000	3.864

<r²>	67.573
(<r²>)^1/2	8.220