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	hartrees
Energy at 0K	-454.769654
Energy at 298.15K	-454.773652
HF Energy	-454.769654
Nuclear repulsion energy	54.561692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3431	3319	1.66
2	A₁	1327	1284	35.82
3	A₁	603	583	2.32
4	E	3519	3404	71.07
4	E	3519	3404	71.07
5	E	1652	1598	31.44
5	E	1652	1598	31.44
6	E	840	813	12.83
6	E	840	813	12.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.096
S2	0.000	0.000	0.751
H3	0.000	0.953	-1.450
H4	0.825	-0.476	-1.450
H5	-0.825	-0.476	-1.450

	N1	S2	H3	H4	H5
N1		1.8479	1.0161	1.0161	1.0161
S2	1.8479		2.3984	2.3984	2.3984
H3	1.0161	2.3984		1.6503	1.6503
H4	1.0161	2.3984	1.6503		1.6503
H5	1.0161	2.3984	1.6503	1.6503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	N1	H3	110.335	S2	N1	H4	110.335
S2	N1	H5	110.335	H3	N1	H4	108.594
H3	N1	H5	108.594	H4	N1	H5	108.594

All results from a given calculation for NH₃S (sulfidoazane)

using model chemistry: B3LYPultrafine/aug-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	0.091
2	S	-0.467
3	H	0.125
4	H	0.125
5	H	0.125

	x	y	z	Total
	0.000	0.000	-5.891	5.891
CHELPG
AIM
ESP

<r²>	38.675
(<r²>)^1/2	6.219

All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₃S (sulfidoazane)