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	hartrees
Energy at 0K	-492.520397
Energy at 298.15K	-492.524044
HF Energy	-492.520397
Nuclear repulsion energy	93.366803

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'	3349	3294	0.36	210.76	0.32	0.49
2	A'	2989	2940	36.85	119.07	0.44	0.61
3	A'	2613	2570	2.02	105.88	0.33	0.50
4	A'	1623	1597	154.65	11.60	0.22	0.36
5	A'	1353	1331	19.97	6.35	0.21	0.34
6	A'	1177	1158	31.91	16.67	0.69	0.81
7	A'	906	891	49.62	6.79	0.56	0.72
8	A'	691	679	71.48	7.05	0.30	0.47
9	A'	417	410	14.77	3.38	0.46	0.63
10	A"	1010	993	2.25	0.72	0.75	0.86
11	A"	710	698	74.79	5.49	0.75	0.86
12	A"	409	402	40.93	1.36	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.253	1.047
C2	0.000	0.779
S3	-0.621	-0.882
H4	1.386	2.071
H5	-0.837	1.503
H6	0.615	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2808	2.6890	1.0331	2.1386	2.5810
C2	1.2808		1.7736	1.8947	1.1067	2.3164
S3	2.6890	1.7736		3.5706	2.3956	1.3615
H4	1.0331	1.8947	3.5706		2.2938	3.6087
H5	2.1386	1.1067	2.3956	2.2938		3.2947
H6	2.5810	2.3164	1.3615	3.6087	3.2947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.548	N1	C2	H5	127.049
C2	N1	H4	109.473	C2	S3	H6	94.350
S3	C2	H5	110.403

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

using model chemistry: PBEPBEultrafine/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	-0.493
2	C	-0.120
3	S	-0.003
4	H	0.300
5	H	0.177
6	H	0.139

	x	y	z	Total
	-0.558	1.144	0.000	1.273
CHELPG
AIM
ESP

	x	y	z
x	5.817	1.332	0.000
y	1.332	6.675	0.000
z	0.000	0.000	2.589

<r²>	68.095
(<r²>)^1/2	8.252