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	hartrees
Energy at 0K	-492.597234
Energy at 298.15K	-492.600877
HF Energy	-492.597234
Nuclear repulsion energy	93.860950

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'	3387	3360	3.91	205.93	0.31	0.48
2	A'	2961	2937	28.04	137.37	0.38	0.55
3	A'	2596	2574	2.15	102.80	0.18	0.30
4	A'	1599	1586	182.18	22.35	0.21	0.35
5	A'	1323	1312	17.51	1.76	0.11	0.20
6	A'	1151	1141	27.68	12.96	0.41	0.58
7	A'	891	884	53.57	6.33	0.13	0.24
8	A'	687	681	67.72	7.41	0.12	0.22
9	A'	411	407	16.51	3.81	0.31	0.47
10	A"	1004	996	1.43	0.57	0.75	0.86
11	A"	706	700	76.15	1.81	0.75	0.86
12	A"	399	396	26.01	0.24	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.242	1.053
C2	0.000	0.767
S3	-0.616	-0.880
H4	1.378	2.072
H5	-0.831	1.492
H6	0.611	-1.457

	N1	C2	S3	H4	H5	H6
N1		1.2747	2.6813	1.0275	2.1187	2.5887
C2	1.2747		1.7582	1.8978	1.1028	2.3068
S3	2.6813	1.7582		3.5620	2.3819	1.3563
H4	1.0275	1.8978	3.5620		2.2833	3.6114
H5	2.1187	1.1028	2.3819	2.2833		3.2833
H6	2.5887	2.3068	1.3563	3.6114	3.2833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.486	N1	C2	H5	125.883
C2	N1	H4	110.585	C2	S3	H6	94.695
S3	C2	H5	110.631

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.707
2	C	0.437
3	S	-0.201
4	H	0.166
5	H	0.132
6	H	0.173

	x	y	z	Total
	-0.885	0.919	0.000	1.276
CHELPG
AIM
ESP

	x	y	z
x	7.178	1.423	0.000
y	1.423	8.018	0.000
z	0.000	0.000	4.801

<r²>	68.054
(<r²>)^1/2	8.249