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	hartrees
Energy at 0K	-492.565591
Energy at 298.15K	-492.569226
HF Energy	-492.565591
Nuclear repulsion energy	93.217565

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'	3373	3352	2.91	218.14	0.29	0.45
2	A'	2980	2962	28.20	147.81	0.38	0.55
3	A'	2581	2565	1.13	111.78	0.16	0.27
4	A'	1598	1588	187.88	22.71	0.20	0.33
5	A'	1314	1306	18.13	1.50	0.15	0.27
6	A'	1155	1148	27.17	14.96	0.36	0.53
7	A'	879	874	49.12	7.39	0.15	0.26
8	A'	686	682	68.30	8.38	0.13	0.23
9	A'	409	406	16.23	3.82	0.28	0.44
10	A"	995	989	1.20	0.73	0.75	0.86
11	A"	706	702	76.00	1.87	0.75	0.86
12	A"	395	393	27.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.252	1.055
C2	0.000	0.776
S3	-0.621	-0.885
H4	1.385	2.078
H5	-0.834	1.508
H6	0.621	-1.462

	N1	C2	S3	H4	H5	H6
N1		1.2826	2.6963	1.0321	2.1351	2.5946
C2	1.2826		1.7732	1.9010	1.1103	2.3225
S3	2.6963	1.7732		3.5782	2.4029	1.3695
H4	1.0321	1.9010	3.5782		2.2912	3.6217
H5	2.1351	1.1103	2.4029	2.2912		3.3078
H6	2.5946	2.3225	1.3695	3.6217	3.3078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.054	N1	C2	H5	126.167
C2	N1	H4	109.954	C2	S3	H6	94.421
S3	C2	H5	110.778

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.346
2	C	0.441
3	S	0.075
4	H	-0.005
5	H	-0.320
6	H	0.156

	x	y	z	Total
	-0.843	0.950	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	7.354	1.401	0.000
y	1.401	8.224	0.000
z	0.000	0.000	4.899

<r²>	68.754
(<r²>)^1/2	8.292