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	hartrees
Energy at 0K	-27.425877
Energy at 298.15K	-27.429570
HF Energy	-27.425877
Nuclear repulsion energy	34.735015

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'	3452	3452	4.68	201.52	0.34	0.50
2	A'	3084	3084	36.59	123.01	0.45	0.62
3	A'	2583	2583	3.53	129.68	0.31	0.48
4	A'	1633	1633	182.97	13.98	0.22	0.36
5	A'	1376	1376	25.67	11.12	0.13	0.24
6	A'	1163	1163	56.61	16.11	0.75	0.86
7	A'	893	893	66.93	7.76	0.56	0.72
8	A'	695	695	80.55	9.15	0.26	0.42
9	A'	420	420	18.23	5.55	0.44	0.61
10	A"	1077	1077	1.11	0.14	0.75	0.86
11	A"	749	749	124.51	2.33	0.75	0.86
12	A"	395	395	62.19	3.02	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.262	1.063
C2	0.000	0.808
S3	-0.632	-0.900
H4	1.481	2.068
H5	-0.819	1.535
H6	0.620	-1.494

	N1	C2	S3	H4	H5	H6
N1		1.2872	2.7274	1.0282	2.1334	2.6363
C2	1.2872		1.8209	1.9442	1.0950	2.3836
S3	2.7274	1.8209		3.6428	2.4418	1.3854
H4	1.0282	1.9442	3.6428		2.3607	3.6641
H5	2.1334	1.0950	2.4418	2.3607		3.3529
H6	2.6363	2.3836	1.3854	3.6641	3.3529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.744	N1	C2	H5	126.972
C2	N1	H4	113.745	C2	S3	H6	95.080
S3	C2	H5	111.283

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

using model chemistry: wB97X-D/CEP-121G

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	-0.191
2	C	-0.419
3	S	0.085
4	H	0.242
5	H	0.190
6	H	0.092

	x	y	z	Total
	-0.389	1.766	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	6.248	1.338	0.000
y	1.338	6.733	0.000
z	0.000	0.000	2.716

<r²>	50.873
(<r²>)^1/2	7.133