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	hartrees
Energy at 0K	-492.882858
Energy at 298.15K	-492.886570
HF Energy	-492.882858
Nuclear repulsion energy	94.789621

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'	3520	3520	8.13	184.61	0.30	0.47
2	A'	3070	3070	23.52	116.85	0.37	0.54
3	A'	2709	2709	3.00	97.57	0.18	0.31
4	A'	1686	1686	191.69	27.31	0.22	0.36
5	A'	1382	1382	20.31	2.71	0.08	0.14
6	A'	1191	1191	26.18	11.29	0.46	0.63
7	A'	928	928	56.63	4.97	0.15	0.26
8	A'	720	720	69.55	5.46	0.08	0.15
9	A'	422	422	18.92	3.30	0.31	0.47
10	A"	1066	1066	2.19	0.27	0.75	0.86
11	A"	736	736	76.07	1.58	0.75	0.86
12	A"	404	404	27.99	0.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.227	1.043
C2	0.000	0.762
S3	-0.609	-0.873
H4	1.369	2.049
H5	-0.814	1.488
H6	0.603	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2593	2.6543	1.0155	2.0896	2.5629
C2	1.2593		1.7444	1.8793	1.0912	2.2853
S3	2.6543	1.7444		3.5287	2.3699	1.3399
H4	1.0155	1.8793	3.5287		2.2543	3.5743
H5	2.0896	1.0912	2.3699	2.2543		3.2555
H6	2.5629	2.2853	1.3399	3.5743	3.2555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.368	N1	C2	H5	125.338
C2	N1	H4	110.949	C2	S3	H6	94.712
S3	C2	H5	111.294

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

using model chemistry: B1B95/6-311+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	-0.754
2	C	0.436
3	S	-0.224
4	H	0.190
5	H	0.168
6	H	0.185

	x	y	z	Total
	-0.884	1.009	0.000	1.342
CHELPG
AIM
ESP

	x	y	z
x	6.807	1.327	0.000
y	1.327	7.506	0.000
z	0.000	0.000	4.597

<r²>	66.886
(<r²>)^1/2	8.178