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	hartrees
Energy at 0K	-492.528197
Energy at 298.15K	-492.531842
HF Energy	-492.528197
Nuclear repulsion energy	93.374628

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'	3376	3330	0.05	212.83	0.32	0.48
2	A'	2985	2945	34.34	118.85	0.43	0.60
3	A'	2616	2580	0.48	105.36	0.31	0.48
4	A'	1622	1600	155.76	11.84	0.21	0.35
5	A'	1342	1324	18.73	6.20	0.21	0.35
6	A'	1165	1149	32.66	16.34	0.69	0.82
7	A'	896	883	49.17	6.69	0.55	0.71
8	A'	687	678	71.45	7.18	0.31	0.47
9	A'	414	408	14.63	3.42	0.46	0.63
10	A"	1008	994	1.98	0.77	0.75	0.86
11	A"	710	700	72.04	5.58	0.75	0.86
12	A"	406	400	40.28	1.33	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.252	1.048
C2	0.000	0.779
S3	-0.620	-0.883
H4	1.382	2.071
H5	-0.838	1.501
H6	0.615	-1.453

	N1	C2	S3	H4	H5	H6
N1		1.2803	2.6895	1.0318	2.1386	2.5808
C2	1.2803		1.7745	1.8919	1.1061	2.3155
S3	2.6895	1.7745		3.5691	2.3945	1.3599
H4	1.0318	1.8919	3.5691		2.2922	3.6070
H5	2.1386	1.1061	2.3945	2.2922		3.2922
H6	2.5808	2.3155	1.3599	3.6070	3.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.558	N1	C2	H5	127.154
C2	N1	H4	109.355	C2	S3	H6	94.320
S3	C2	H5	110.288

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	-0.448
2	C	-0.074
3	S	0.029
4	H	0.244
5	H	0.141
6	H	0.108

	x	y	z	Total
	-0.549	1.128	0.000	1.255
CHELPG
AIM
ESP

	x	y	z
x	5.837	1.330	0.000
y	1.330	6.726	0.000
z	0.000	0.000	2.630

<r²>	68.078
(<r²>)^1/2	8.251