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	hartrees
Energy at 0K	-406.682582
Energy at 298.15K	-406.681810
HF Energy	-406.682582
Nuclear repulsion energy	320.402637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2277	2257	0.00
2	A₁	579	574	0.00
3	E	632	627	0.00
3	E	632	627	0.00
4	E	130	128	0.00
4	E	130	128	0.00
5	T₁	433	429	0.00
5	T₁	433	429	0.00
5	T₁	433	429	0.00
6	T₂	2267	2247	10.37
6	T₂	2267	2247	10.37
6	T₂	2267	2247	10.37
7	T₂	1028	1019	28.12
7	T₂	1028	1019	28.12
7	T₂	1028	1019	28.12
8	T₂	579	574	0.61
8	T₂	579	574	0.61
8	T₂	579	574	0.61
9	T₂	167	166	7.49
9	T₂	167	166	7.49
9	T₂	167	166	7.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.858	0.858	0.858
C3	-0.858	-0.858	0.858
C4	-0.858	0.858	-0.858
C5	0.858	-0.858	-0.858
N6	1.537	1.537	1.537
N7	-1.537	-1.537	1.537
N8	-1.537	1.537	-1.537
N9	1.537	-1.537	-1.537

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4857	1.4857	1.4857	1.4857	2.6618	2.6618	2.6618	2.6618
C2	1.4857		2.4262	2.4262	2.4262	1.1761	3.4539	3.4539	3.4539
C3	1.4857	2.4262		2.4262	2.4262	3.4539	1.1761	3.4539	3.4539
C4	1.4857	2.4262	2.4262		2.4262	3.4539	3.4539	1.1761	3.4539
C5	1.4857	2.4262	2.4262	2.4262		3.4539	3.4539	3.4539	1.1761
N6	2.6618	1.1761	3.4539	3.4539	3.4539		4.3467	4.3467	4.3467
N7	2.6618	3.4539	1.1761	3.4539	3.4539	4.3467		4.3467	4.3467
N8	2.6618	3.4539	3.4539	1.1761	3.4539	4.3467	4.3467		4.3467
N9	2.6618	3.4539	3.4539	3.4539	1.1761	4.3467	4.3467	4.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	N7	180.000
C1	C4	N8	180.000	C1	C5	N9	180.000
C2	C1	C3	109.471	C2	C1	C4	109.471
C2	C1	C5	109.471	C3	C1	C4	109.471
C3	C1	C5	109.471	C4	C1	C5	109.471

All results from a given calculation for C(CN)₄ (tetracyanomethane)

using model chemistry: PBEPBE/3-21G

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	-0.607
2	C	0.547
3	C	0.547
4	C	0.547
5	C	0.547
6	N	-0.396
7	N	-0.396
8	N	-0.396
9	N	-0.396

<r²>	286.331
(<r²>)^1/2	16.921

All results from a given calculation for C(CN)4 (tetracyanomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C(CN)₄ (tetracyanomethane)