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	hartrees
Energy at 0K	-447.449036
Energy at 298.15K	-447.447536
HF Energy	-447.449036
Nuclear repulsion energy	377.163528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2390	2286	0.00
2	A_g	1653	1581	0.00
3	A_g	616	590	0.00
4	A_g	549	525	0.00
5	A_g	123	117	0.00
6	A_u	482	461	0.00
7	A_u	80	77	0.00
8	B_1g	393	376	0.00
9	B_1u	2410	2305	4.02
10	B_1u	987	944	9.75
11	B_1u	606	580	3.02
12	B_1u	152	146	12.18
13	B_2g	760	727	0.00
14	B_2g	271	259	0.00
15	B_2u	2397	2292	28.59
16	B_2u	1178	1127	37.58
17	B_2u	455	435	0.00
18	B_2u	110	105	3.59
19	B_3g	2395	2291	0.00
20	B_3g	1320	1262	0.00
21	B_3g	530	507	0.00
22	B_3g	259	248	0.00
23	B_3u	609	583	2.33
24	B_3u	157	150	25.68

Atom	y (Å)	z (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.217	1.428
C4	-1.217	1.428
C5	1.217	-1.428
C6	-1.217	-1.428
N7	2.188	2.042
N8	-2.188	2.042
N9	2.188	-2.042
N10	-2.188	-2.042

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3513	1.4311	1.4311	2.4307	2.4307	2.5796	2.5796	3.4889	3.4889
C2	1.3513		2.4307	2.4307	1.4311	1.4311	3.4889	3.4889	2.5796	2.5796
C3	1.4311	2.4307		2.4343	2.8566	3.7531	1.1486	3.4603	3.6032	4.8618
C4	1.4311	2.4307	2.4343		3.7531	2.8566	3.4603	1.1486	4.8618	3.6032
C5	2.4307	1.4311	2.8566	3.7531		2.4343	3.6032	4.8618	1.1486	3.4603
C6	2.4307	1.4311	3.7531	2.8566	2.4343		4.8618	3.6032	3.4603	1.1486
N7	2.5796	3.4889	1.1486	3.4603	3.6032	4.8618		4.3767	4.0832	5.9856
N8	2.5796	3.4889	3.4603	1.1486	4.8618	3.6032	4.3767		5.9856	4.0832
N9	3.4889	2.5796	3.6032	4.8618	1.1486	3.4603	4.0832	5.9856		4.3767
N10	3.4889	2.5796	4.8618	3.6032	3.4603	1.1486	5.9856	4.0832	4.3767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.732	C1	C2	C6	121.732
C1	C3	N7	179.461	C1	C4	N8	179.461
C2	C1	C3	121.732	C2	C1	C4	121.732
C2	C5	N9	179.461	C2	C6	N10	179.461
C3	C1	C4	116.537	C5	C2	C6	116.537

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)