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	hartrees
Energy at 0K	-446.299754
Energy at 298.15K	-446.297867
HF Energy	-444.906091
Nuclear repulsion energy	373.234170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2350	2219	0.00
2	A_g	1673	1580	0.00
3	A_g	603	570	0.00
4	A_g	534	504	0.00
5	A_g	116	110	0.00
6	A_u	440	416	0.00
7	A_u	77	73	0.00
8	B_1g	361	341	0.00
9	B_1u	2361	2230	11.42
10	B_1u	971	917	11.22
11	B_1u	582	550	0.92
12	B_1u	144	136	13.55
13	B_2g	622	588	0.00
14	B_2g	247	233	0.00
15	B_2u	2357	2226	43.82
16	B_2u	1176	1110	32.20
17	B_2u	430	406	0.01
18	B_2u	104	99	3.75
19	B_3g	2354	2222	0.00
20	B_3g	1320	1247	0.00
21	B_3g	513	484	0.00
22	B_3g	246	232	0.00
23	B_3u	567	535	1.74
24	B_3u	149	141	27.01

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.230	1.438
C4	-1.230	1.438
C5	1.230	-1.438
C6	-1.230	-1.438
N7	2.215	2.060
N8	-2.215	2.060
N9	2.215	-2.060
N10	-2.215	-2.060

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3582	1.4450	1.4450	2.4485	2.4485	2.6100	2.6100	3.5226	3.5226
C2	1.3582		2.4485	2.4485	1.4450	1.4450	3.5226	3.5226	2.6100	2.6100
C3	1.4450	2.4485		2.4592	2.8764	3.7844	1.1650	3.4999	3.6346	4.9094
C4	1.4450	2.4485	2.4592		3.7844	2.8764	3.4999	1.1650	4.9094	3.6346
C5	2.4485	1.4450	2.8764	3.7844		2.4592	3.6346	4.9094	1.1650	3.4999
C6	2.4485	1.4450	3.7844	2.8764	2.4592		4.9094	3.6346	3.4999	1.1650
N7	2.6100	3.5226	1.1650	3.4999	3.6346	4.9094		4.4292	4.1207	6.0496
N8	2.6100	3.5226	3.4999	1.1650	4.9094	3.6346	4.4292		6.0496	4.1207
N9	3.5226	2.6100	3.6346	4.9094	1.1650	3.4999	4.1207	6.0496		4.4292
N10	3.5226	2.6100	4.9094	3.6346	3.4999	1.1650	6.0496	4.1207	4.4292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.689	C1	C2	C6	121.689
C1	C3	N7	179.413	C1	C4	N8	179.413
C2	C1	C3	121.689	C2	C1	C4	121.689
C2	C5	N9	179.413	C2	C6	N10	179.413
C3	C1	C4	116.621	C5	C2	C6	116.621

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)