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	hartrees
Energy at 0K	-491.619645
Energy at 298.15K	-491.623449
HF Energy	-491.619645
Nuclear repulsion energy	94.939659

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'	3733	3392	13.94	166.81	0.31	0.47
2	A'	3223	2929	22.28	92.85	0.38	0.55
3	A'	2865	2603	2.24	95.82	0.21	0.35
4	A'	1828	1661	212.78	40.32	0.22	0.37
5	A'	1510	1372	33.61	4.28	0.06	0.12
6	A'	1298	1179	24.35	9.77	0.49	0.66
7	A'	1018	925	59.28	3.73	0.21	0.35
8	A'	760	691	72.14	4.98	0.03	0.07
9	A'	455	414	21.83	3.66	0.31	0.47
10	A"	1190	1081	4.30	0.34	0.75	0.86
11	A"	800	727	79.42	1.46	0.75	0.86
12	A"	378	344	35.08	0.34	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.208	1.064
C2	0.000	0.768
S3	-0.599	-0.883
H4	1.345	2.056
H5	-0.809	1.487
H6	0.589	-1.473

	N1	C2	S3	H4	H5	H6
N1		1.2436	2.6555	1.0020	2.0605	2.6113
C2	1.2436		1.7555	1.8629	1.0824	2.3171
S3	2.6555	1.7555		3.5237	2.3791	1.3267
H4	1.0020	1.8629	3.5237		2.2278	3.6097
H5	2.0605	1.0824	2.3791	2.2278		3.2739
H6	2.6113	2.3171	1.3267	3.6097	3.2739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.715	N1	C2	H5	124.564
C2	N1	H4	111.657	C2	S3	H6	96.497
S3	C2	H5	111.721

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

using model chemistry: HF/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	-0.874
2	C	0.635
3	S	-0.226
4	H	0.163
5	H	0.146
6	H	0.156

	x	y	z	Total
	-0.892	1.204	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	6.467	1.203	0.000
y	1.203	6.917	0.000
z	0.000	0.000	4.494

<r²>	67.194
(<r²>)^1/2	8.197