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	hartrees
Energy at 0K	-154.595993
Energy at 298.15K
HF Energy	-154.595993
Nuclear repulsion energy	106.069014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3324	3324	0.00	196.95	0.00	0.00
2	A₁	1444	1444	0.00	90.96	0.00	0.00
3	E	855	855	0.00	0.18	0.75	0.86
3	E	855	855	0.00	0.18	0.75	0.86
4	E	527	527	0.00	1.65	0.75	0.86
4	E	527	527	0.00	1.65	0.75	0.86
5	T₁	853	853	0.00	0.00	0.75	0.86
5	T₁	853	853	0.00	0.00	0.75	0.86
5	T₁	853	853	0.00	0.00	0.75	0.86
6	T₂	3287	3287	7.84	54.94	0.75	0.86
6	T₂	3287	3287	7.84	54.94	0.75	0.86
6	T₂	3287	3287	7.84	54.94	0.75	0.86
7	T₂	1160	1160	3.67	17.00	0.75	0.86
7	T₂	1160	1160	3.67	17.00	0.75	0.86
7	T₂	1160	1160	3.67	17.00	0.75	0.86
8	T₂	752	752	58.99	0.42	0.75	0.86
8	T₂	752	752	58.99	0.42	0.75	0.86
8	T₂	752	752	58.99	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.521	0.521	0.521
C2	-0.521	-0.521	0.521
C3	-0.521	0.521	-0.521
C4	0.521	-0.521	-0.521
H5	1.140	1.140	1.140
H6	-1.140	-1.140	1.140
H7	-1.140	1.140	-1.140
H8	1.140	-1.140	-1.140

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4739	1.4739	1.4739	1.0719	2.4293	2.4293	2.4293
C2	1.4739		1.4739	1.4739	2.4293	1.0719	2.4293	2.4293
C3	1.4739	1.4739		1.4739	2.4293	2.4293	1.0719	2.4293
C4	1.4739	1.4739	1.4739		2.4293	2.4293	2.4293	1.0719
H5	1.0719	2.4293	2.4293	2.4293		3.2243	3.2243	3.2243
H6	2.4293	1.0719	2.4293	2.4293	3.2243		3.2243	3.2243
H7	2.4293	2.4293	1.0719	2.4293	3.2243	3.2243		3.2243
H8	2.4293	2.4293	2.4293	1.0719	3.2243	3.2243	3.2243

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: B97D3/daug-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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Number	Element	Mulliken
1	C	-0.537
2	C	-0.537
3	C	-0.537
4	C	-0.537
5	H	0.537
6	H	0.537
7	H	0.537
8	H	0.537

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	6.331	0.000	0.000
y	0.000	6.331	0.000
z	0.000	0.000	6.331

<r²>	49.552
(<r²>)^1/2	7.039

All results from a given calculation for C4H4 (Tetrahedrane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄ (Tetrahedrane)