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	hartrees
Energy at 0K	-492.846873
Energy at 298.15K	-492.850527
HF Energy	-492.846873
Nuclear repulsion energy	93.957188

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'	3399	3352	1.23	217.77	0.30	0.47
2	A'	2976	2935	38.65	139.38	0.38	0.55
3	A'	2627	2591	0.40	104.12	0.22	0.36
4	A'	1605	1583	172.20	19.49	0.20	0.33
5	A'	1347	1329	22.12	4.19	0.09	0.16
6	A'	1177	1161	30.97	11.17	0.51	0.67
7	A'	907	895	48.81	4.77	0.31	0.48
8	A'	680	671	71.79	5.80	0.19	0.32
9	A'	420	414	14.72	4.00	0.38	0.55
10	A"	1019	1005	2.00	0.54	0.75	0.86
11	A"	712	702	71.35	2.35	0.75	0.86
12	A"	396	390	29.27	1.24	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.058
C2	0.000	0.768
S3	-0.613	-0.882
H4	1.368	2.072
H5	-0.830	1.488
H6	0.605	-1.459

	N1	C2	S3	H4	H5	H6
N1		1.2715	2.6811	1.0225	2.1125	2.5950
C2	1.2715		1.7600	1.8901	1.0990	2.3078
S3	2.6811	1.7600		3.5567	2.3798	1.3482
H4	1.0225	1.8901	3.5567		2.2748	3.6124
H5	2.1125	1.0990	2.3798	2.2748		3.2781
H6	2.5950	2.3078	1.3482	3.6124	3.2781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.555	N1	C2	H5	125.893
C2	N1	H4	110.495	C2	S3	H6	94.964
S3	C2	H5	110.553

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

using model chemistry: B97D3/Def2TZVPP

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	-0.286
2	C	0.031
3	S	-0.071
4	H	0.151
5	H	0.066
6	H	0.108

	x	y	z	Total
	-0.845	0.935	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	6.608	1.364	0.000
y	1.364	7.513	0.000
z	0.000	0.000	3.758

<r²>	67.761
(<r²>)^1/2	8.232