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	hartrees
Energy at 0K	-447.537334
Energy at 298.15K	-447.535587
HF Energy	-447.537334
Nuclear repulsion energy	374.218580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2314	2220	0.00
2	A_g	1566	1503	0.00
3	A_g	606	581	0.00
4	A_g	531	509	0.00
5	A_g	115	111	0.00
6	A_u	471	452	0.00
7	A_u	74	71	0.00
8	B_1g	385	369	0.00
9	B_1u	2340	2245	6.82
10	B_1u	977	937	10.07
11	B_1u	593	569	1.38
12	B_1u	143	138	10.53
13	B_2g	721	692	0.00
14	B_2g	264	253	0.00
15	B_2u	2319	2225	32.89
16	B_2u	1165	1117	31.61
17	B_2u	429	412	0.02
18	B_2u	102	98	3.38
19	B_3g	2314	2220	0.00
20	B_3g	1296	1243	0.00
21	B_3g	517	496	0.00
22	B_3g	250	240	0.00
23	B_3u	597	573	3.25
24	B_3u	151	145	25.05

Atom	y (Å)	z (Å)
C1	0.000	0.684
C2	0.000	-0.684
C3	1.218	1.440
C4	-1.218	1.440
C5	1.218	-1.440
C6	-1.218	-1.440
N7	2.194	2.074
N8	-2.194	2.074
N9	2.194	-2.074
N10	-2.194	-2.074

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3687	1.4338	1.4338	2.4492	2.4492	2.5973	2.5973	3.5247	3.5247
C2	1.3687		2.4492	2.4492	1.4338	1.4338	3.5247	3.5247	2.5973	2.5973
C3	1.4338	2.4492		2.4364	2.8809	3.7730	1.1636	3.4708	3.6475	4.8986
C4	1.4338	2.4492	2.4364		3.7730	2.8809	3.4708	1.1636	4.8986	3.6475
C5	2.4492	1.4338	2.8809	3.7730		2.4364	3.6475	4.8986	1.1636	3.4708
C6	2.4492	1.4338	3.7730	2.8809	2.4364		4.8986	3.6475	3.4708	1.1636
N7	2.5973	3.5247	1.1636	3.4708	3.6475	4.8986		4.3884	4.1482	6.0387
N8	2.5973	3.5247	3.4708	1.1636	4.8986	3.6475	4.3884		6.0387	4.1482
N9	3.5247	2.5973	3.6475	4.8986	1.1636	3.4708	4.1482	6.0387		4.3884
N10	3.5247	2.5973	4.8986	3.6475	3.4708	1.1636	6.0387	4.1482	4.3884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.826	C1	C2	C6	121.826
C1	C3	N7	178.833	C1	C4	N8	178.833
C2	C1	C3	121.826	C2	C1	C4	121.826
C2	C5	N9	178.833	C2	C6	N10	178.833
C3	C1	C4	116.348	C5	C2	C6	116.348

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: TPSSh/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: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)