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	hartrees
Energy at 0K	-492.812204
Energy at 298.15K	-492.815901
HF Energy	-492.812204
Nuclear repulsion energy	94.463512

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'	3497	3348	7.12	185.13	0.31	0.47
2	A'	3047	2917	23.91	117.59	0.37	0.54
3	A'	2687	2572	2.65	98.83	0.18	0.31
4	A'	1667	1596	190.13	26.29	0.22	0.36
5	A'	1375	1317	20.39	2.74	0.08	0.15
6	A'	1189	1138	27.26	11.26	0.45	0.62
7	A'	925	885	55.00	5.10	0.15	0.26
8	A'	711	681	71.22	5.73	0.08	0.15
9	A'	423	405	18.11	3.55	0.31	0.47
10	A"	1056	1011	1.93	0.27	0.75	0.86
11	A"	732	701	76.84	1.53	0.75	0.86
12	A"	395	378	28.35	0.21	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.229	1.052
C2	0.000	0.763
S3	-0.610	-0.877
H4	1.367	2.061
H5	-0.821	1.487
H6	0.604	-1.456

	N1	C2	S3	H4	H5	H6
N1		1.2628	2.6654	1.0182	2.0962	2.5852
C2	1.2628		1.7503	1.8847	1.0945	2.3003
S3	2.6654	1.7503		3.5412	2.3735	1.3444
H4	1.0182	1.8847	3.5412		2.2623	3.5991
H5	2.0962	1.0945	2.3735	2.2623		3.2698
H6	2.5852	2.3003	1.3444	3.5991	3.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.602	N1	C2	H5	125.412
C2	N1	H4	110.977	C2	S3	H6	95.124
S3	C2	H5	110.985

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

using model chemistry: B3PW91/6-311+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	-0.743
2	C	0.453
3	S	-0.196
4	H	0.171
5	H	0.142
6	H	0.173

	x	y	z	Total
	-0.889	0.984	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	6.859	1.347	0.000
y	1.347	7.600	0.000
z	0.000	0.000	4.630

<r²>	67.295
(<r²>)^1/2	8.203