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	hartrees
Energy at 0K	-491.626710
Energy at 298.15K	-491.630498
HF Energy	-491.626710
Nuclear repulsion energy	94.771951

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'	3722	3367	13.86	170.11	0.29	0.45
2	A'	3226	2918	22.50	94.16	0.37	0.54
3	A'	2858	2585	2.01	101.65	0.19	0.32
4	A'	1827	1652	215.52	40.12	0.21	0.35
5	A'	1509	1365	34.64	4.43	0.08	0.14
6	A'	1300	1176	25.16	9.71	0.43	0.60
7	A'	1012	915	57.30	4.34	0.20	0.33
8	A'	756	684	72.69	6.01	0.04	0.07
9	A'	454	410	21.28	3.60	0.31	0.47
10	A"	1189	1075	4.23	0.36	0.75	0.86
11	A"	800	723	77.83	1.37	0.75	0.86
12	A"	374	338	35.27	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.208	1.067
C2	0.000	0.771
S3	-0.599	-0.885
H4	1.345	2.059
H5	-0.809	1.489
H6	0.592	-1.476

	N1	C2	S3	H4	H5	H6
N1		1.2436	2.6601	1.0018	2.0610	2.6158
C2	1.2436		1.7616	1.8623	1.0820	2.3236
S3	2.6601	1.7616		3.5285	2.3842	1.3296
H4	1.0018	1.8623	3.5285		2.2285	3.6140
H5	2.0610	1.0820	2.3842	2.2285		3.2797
H6	2.6158	2.3236	1.3296	3.6140	3.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.628	N1	C2	H5	124.658
C2	N1	H4	111.625	C2	S3	H6	96.474
S3	C2	H5	111.713

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.868
2	C	-0.518
3	S	-0.318
4	H	0.323
5	H	1.094
6	H	0.288

	x	y	z	Total
	-0.857	1.236	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	6.633	1.176	0.000
y	1.176	7.125	0.000
z	0.000	0.000	4.685

<r²>	67.376
(<r²>)^1/2	8.208