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	hartrees
Energy at 0K	-492.566382
Energy at 298.15K	-492.570020
HF Energy	-492.566382
Nuclear repulsion energy	93.220902

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'	3371	3371	2.95	222.08	0.29	0.45
2	A'	2979	2979	28.75	148.11	0.38	0.55
3	A'	2582	2582	1.21	114.42	0.16	0.27
4	A'	1597	1597	187.72	22.72	0.20	0.33
5	A'	1315	1315	17.76	1.48	0.22	0.36
6	A'	1156	1156	27.43	15.03	0.32	0.49
7	A'	879	879	48.66	8.23	0.13	0.23
8	A'	686	686	68.18	9.03	0.11	0.20
9	A'	408	408	16.06	3.68	0.29	0.45
10	A"	997	997	1.14	0.65	0.75	0.86
11	A"	707	707	74.50	1.87	0.75	0.86
12	A"	394	394	26.27	0.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.252	1.055
C2	0.000	0.776
S3	-0.621	-0.885
H4	1.384	2.078
H5	-0.833	1.508
H6	0.621	-1.462

	N1	C2	S3	H4	H5	H6
N1		1.2825	2.6965	1.0320	2.1338	2.5952
C2	1.2825		1.7733	1.9005	1.1094	2.3227
S3	2.6965	1.7733		3.5780	2.4029	1.3692
H4	1.0320	1.9005	3.5780		2.2893	3.6221
H5	2.1338	1.1094	2.4029	2.2893		3.3074
H6	2.5952	2.3227	1.3692	3.6221	3.3074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.064	N1	C2	H5	126.114
C2	N1	H4	109.922	C2	S3	H6	94.436
S3	C2	H5	110.821

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-0.002
2	C	0.534
3	S	0.048
4	H	-0.176
5	H	-0.562
6	H	0.158

	x	y	z	Total
	-0.849	0.943	0.000	1.269
CHELPG
AIM
ESP

<r²>	68.756
(<r²>)^1/2	8.292