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	hartrees
Energy at 0K	-27.482898
Energy at 298.15K	-27.486647
HF Energy	-27.482898
Nuclear repulsion energy	35.115160

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'	3530	3530	1.27	147.26	0.33	0.49
2	A'	3108	3108	54.94	103.22	0.42	0.59
3	A'	2729	2729	1.72	112.97	0.33	0.49
4	A'	1681	1681	193.35	26.61	0.17	0.30
5	A'	1393	1393	25.26	5.52	0.23	0.38
6	A'	1224	1224	23.91	16.54	0.71	0.83
7	A'	943	943	51.27	6.26	0.57	0.72
8	A'	726	726	76.10	5.11	0.24	0.39
9	A'	427	427	19.86	3.69	0.43	0.60
10	A"	1063	1063	1.60	0.34	0.75	0.86
11	A"	737	737	93.46	2.09	0.75	0.86
12	A"	455	455	52.19	4.82	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.255	1.054
C2	0.000	0.783
S3	-0.622	-0.889
H4	1.379	2.074
H5	-0.822	1.519
H6	0.610	-1.458

	N1	C2	S3	H4	H5	H6
N1		1.2835	2.7012	1.0270	2.1277	2.5940
C2	1.2835		1.7839	1.8888	1.1026	2.3232
S3	2.7012	1.7839		3.5750	2.4155	1.3572
H4	1.0270	1.8888	3.5750		2.2701	3.6148
H5	2.1277	1.1026	2.4155	2.2701		3.3033
H6	2.5940	2.3232	1.3572	3.6148	3.3033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.588	N1	C2	H5	125.996
C2	N1	H4	109.167	C2	S3	H6	94.417
S3	C2	H5	111.416

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

using model chemistry: wB97X-D/CEP-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	-0.149
2	C	-0.373
3	S	-0.113
4	H	0.264
5	H	0.218
6	H	0.154

	x	y	z	Total
	-0.827	1.282	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	5.734	1.492	0.000
y	1.492	6.489	0.000
z	0.000	0.000	2.288

<r²>	49.671
(<r²>)^1/2	7.048