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	hartrees
Energy at 0K	-492.579449
Energy at 298.15K	-492.583098
HF Energy	-492.579449
Nuclear repulsion energy	93.473203

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'	3377	3347	1.01	226.06	0.33	0.49
2	A'	2964	2937	38.41	144.24	0.42	0.59
3	A'	2595	2571	0.35	117.18	0.30	0.46
4	A'	1611	1596	169.03	11.29	0.23	0.37
5	A'	1335	1323	21.58	5.07	0.14	0.25
6	A'	1160	1149	31.15	13.48	0.59	0.74
7	A'	889	881	50.95	5.52	0.45	0.62
8	A'	677	671	78.09	7.00	0.29	0.45
9	A'	416	412	15.12	3.45	0.48	0.65
10	A"	1006	997	1.51	0.87	0.75	0.86
11	A"	710	704	79.49	3.56	0.75	0.86
12	A"	403	399	41.91	4.51	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.050
C2	0.000	0.780
S3	-0.618	-0.885
H4	1.383	2.070
H5	-0.836	1.502
H6	0.622	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2750	2.6868	1.0294	2.1303	2.5714
C2	1.2750		1.7755	1.8919	1.1046	2.3097
S3	2.6868	1.7755		3.5691	2.3964	1.3610
H4	1.0294	1.8919	3.5691		2.2909	3.5963
H5	2.1303	1.1046	2.3964	2.2909		3.2875
H6	2.5714	2.3097	1.3610	3.5963	3.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.624	N1	C2	H5	126.932
C2	N1	H4	109.916	C2	S3	H6	93.910
S3	C2	H5	110.444

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

using model chemistry: PBEPBE/6-311G**

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	-0.315
2	C	-0.130
3	S	0.020
4	H	0.179
5	H	0.139
6	H	0.107

	x	y	z	Total
	-0.548	1.145	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	6.226	1.361	0.000
y	1.361	7.141	0.000
z	0.000	0.000	2.771

<r²>	68.263
(<r²>)^1/2	8.262