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	hartrees
Energy at 0K	-154.496602
Energy at 298.15K
HF Energy	-154.496602
Nuclear repulsion energy	105.538359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3275	0.00
2	A₁	1433	1421	0.00
3	E	831	824	0.00
3	E	831	824	0.00
4	E	533	529	0.00
4	E	533	529	0.00
5	T₁	844	837	0.00
5	T₁	844	837	0.00
5	T₁	844	837	0.00
6	T₂	3265	3238	12.51
6	T₂	3265	3238	12.51
6	T₂	3265	3238	12.51
7	T₂	1130	1121	2.94
7	T₂	1130	1121	2.94
7	T₂	1130	1121	2.94
8	T₂	741	735	64.03
8	T₂	741	735	64.03
8	T₂	741	735	64.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	0.524	0.524
C2	-0.524	-0.524	0.524
C3	-0.524	0.524	-0.524
C4	0.524	-0.524	-0.524
H5	1.145	1.145	1.145
H6	-1.145	-1.145	1.145
H7	-1.145	1.145	-1.145
H8	1.145	-1.145	-1.145

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4815	1.4815	1.4815	1.0765	2.4409	2.4409	2.4409
C2	1.4815		1.4815	1.4815	2.4409	1.0765	2.4409	2.4409
C3	1.4815	1.4815		1.4815	2.4409	2.4409	1.0765	2.4409
C4	1.4815	1.4815	1.4815		2.4409	2.4409	2.4409	1.0765
H5	1.0765	2.4409	2.4409	2.4409		3.2395	3.2395	3.2395
H6	2.4409	1.0765	2.4409	2.4409	3.2395		3.2395	3.2395
H7	2.4409	2.4409	1.0765	2.4409	3.2395	3.2395		3.2395
H8	2.4409	2.4409	2.4409	1.0765	3.2395	3.2395	3.2395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C4	60.000
C1	C2	H6	144.736	C1	C3	C2	60.000
C1	C3	C4	60.000	C1	C3	H7	144.736
C1	C4	C2	60.000	C1	C4	C3	60.000
C1	C4	H8	144.736	C2	C1	C3	60.000
C2	C1	C4	60.000	C2	C1	H5	144.736
C2	C3	C4	60.000	C2	C3	H7	144.736
C2	C4	C3	60.000	C2	C4	H8	144.736
C3	C1	C4	60.000	C3	C1	H5	144.736
C3	C2	C4	60.000	C3	C2	H6	144.736
C3	C4	H8	144.736	C4	C1	H5	144.736
C4	C2	H6	144.736	C4	C3	H7	144.736

All results from a given calculation for C₄H₄ (Tetrahedrane)

using model chemistry: PBEPBE/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	C	-0.160
2	C	-0.160
3	C	-0.160
4	C	-0.160
5	H	0.160
6	H	0.160
7	H	0.160
8	H	0.160

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	6.264	0.000	0.000
y	0.000	6.264	0.000
z	0.000	0.000	6.264

<r²>	49.977
(<r²>)^1/2	7.069

All results from a given calculation for C4H4 (Tetrahedrane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄ (Tetrahedrane)