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	hartrees
Energy at 0K	-447.565683
Energy at 298.15K	-447.564029
HF Energy	-447.565683
Nuclear repulsion energy	375.478099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2307	2226	0.00
2	A_g	1563	1508	0.00
3	A_g	606	585	0.00
4	A_g	534	515	0.00
5	A_g	116	112	0.00
6	A_u	477	460	0.00
7	A_u	75	72	0.00
8	B_1g	391	377	0.00
9	B_1u	2334	2252	8.20
10	B_1u	974	940	8.54
11	B_1u	595	575	1.98
12	B_1u	145	140	11.66
13	B_2g	734	708	0.00
14	B_2g	271	261	0.00
15	B_2u	2311	2230	33.64
16	B_2u	1159	1119	28.63
17	B_2u	437	422	0.00
18	B_2u	100	96	3.61
19	B_3g	2307	2226	0.00
20	B_3g	1287	1242	0.00
21	B_3g	523	505	0.00
22	B_3g	253	244	0.00
23	B_3u	602	581	3.09
24	B_3u	154	148	26.63

Atom	y (Å)	z (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.215	1.436
C4	-1.215	1.436
C5	1.215	-1.436
C6	-1.215	-1.436
N7	2.190	2.062
N8	-2.190	2.062
N9	2.190	-2.062
N10	-2.190	-2.062

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3630	1.4303	1.4303	2.4412	2.4412	2.5884	2.5884	3.5100	3.5100
C2	1.3630		2.4412	2.4412	1.4303	1.4303	3.5100	3.5100	2.5884	2.5884
C3	1.4303	2.4412		2.4307	2.8714	3.7621	1.1582	3.4621	3.6307	4.8813
C4	1.4303	2.4412	2.4307		3.7621	2.8714	3.4621	1.1582	4.8813	3.6307
C5	2.4412	1.4303	2.8714	3.7621		2.4307	3.6307	4.8813	1.1582	3.4621
C6	2.4412	1.4303	3.7621	2.8714	2.4307		4.8813	3.6307	3.4621	1.1582
N7	2.5884	3.5100	1.1582	3.4621	3.6307	4.8813		4.3793	4.1236	6.0152
N8	2.5884	3.5100	3.4621	1.1582	4.8813	3.6307	4.3793		6.0152	4.1236
N9	3.5100	2.5884	3.6307	4.8813	1.1582	3.4621	4.1236	6.0152		4.3793
N10	3.5100	2.5884	4.8813	3.6307	3.4621	1.1582	6.0152	4.1236	4.3793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.823	C1	C2	C6	121.823
C1	C3	N7	179.098	C1	C4	N8	179.098
C2	C1	C3	121.823	C2	C1	C4	121.823
C2	C5	N9	179.098	C2	C6	N10	179.098
C3	C1	C4	116.354	C5	C2	C6	116.354

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)