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	hartrees
Energy at 0K	-407.159550
Energy at 298.15K	-407.158865
HF Energy	-407.159550
Nuclear repulsion energy	321.755721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2332	2259	0.00
2	A₁	587	568	0.00
3	E	644	624	0.00
3	E	644	624	0.00
4	E	132	128	0.00
4	E	132	128	0.00
5	T₁	440	426	0.00
5	T₁	440	426	0.00
5	T₁	440	426	0.00
6	T₂	2322	2250	9.51
6	T₂	2322	2250	9.51
6	T₂	2322	2250	9.51
7	T₂	1049	1016	36.44
7	T₂	1049	1016	36.44
7	T₂	1049	1016	36.44
8	T₂	590	572	0.45
8	T₂	590	572	0.45
8	T₂	590	572	0.45
9	T₂	170	165	8.43
9	T₂	170	165	8.43
9	T₂	170	165	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.856	0.856	0.856
C3	-0.856	-0.856	0.856
C4	-0.856	0.856	-0.856
C5	0.856	-0.856	-0.856
N6	1.530	1.530	1.530
N7	-1.530	-1.530	1.530
N8	-1.530	1.530	-1.530
N9	1.530	-1.530	-1.530

	C1	C2	C3	C4	C5	N6	N7	N8	N9
C1		1.4821	1.4821	1.4821	1.4821	2.6502	2.6502	2.6502	2.6502
C2	1.4821		2.4202	2.4202	2.4202	1.1682	3.4407	3.4407	3.4407
C3	1.4821	2.4202		2.4202	2.4202	3.4407	1.1682	3.4407	3.4407
C4	1.4821	2.4202	2.4202		2.4202	3.4407	3.4407	1.1682	3.4407
C5	1.4821	2.4202	2.4202	2.4202		3.4407	3.4407	3.4407	1.1682
N6	2.6502	1.1682	3.4407	3.4407	3.4407		4.3278	4.3278	4.3278
N7	2.6502	3.4407	1.1682	3.4407	3.4407	4.3278		4.3278	4.3278
N8	2.6502	3.4407	3.4407	1.1682	3.4407	4.3278	4.3278		4.3278
N9	2.6502	3.4407	3.4407	3.4407	1.1682	4.3278	4.3278	4.3278

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: TPSSh/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	-0.576
2	C	0.551
3	C	0.551
4	C	0.551
5	C	0.551
6	N	-0.407
7	N	-0.407
8	N	-0.407
9	N	-0.407

<r²>	284.619
(<r²>)^1/2	16.871

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

using model chemistry: TPSSh/3-21G

States and conformations

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