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	hartrees
Energy at 0K	-443.407031
Energy at 298.15K	-443.405868
HF Energy	-442.416305
Nuclear repulsion energy	372.792175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2310	2209	0.00
2	A_g	1619	1549	0.00
3	A_g	625	597	0.00
4	A_g	543	520	0.00
5	A_g	132	127	0.00
6	A_u	545	521	0.00
7	A_u	85	81	0.00
8	B_1g	462	442	0.00
9	B_1u	2320	2219	16.49
10	B_1u	971	929	18.05
11	B_1u	622	595	0.02
12	B_1u	170	163	11.16
13	B_2g	839	802	0.00
14	B_2g	295	282	0.00
15	B_2u	2316	2216	45.79
16	B_2u	1128	1079	28.51
17	B_2u	490	469	0.24
18	B_2u	113	108	3.07
19	B_3g	2310	2210	0.00
20	B_3g	1286	1230	0.00
21	B_3g	554	530	0.00
22	B_3g	295	282	0.00
23	B_3u	691	661	0.16
24	B_3u	167	159	19.22

Atom	y (Å)	z (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.230	1.437
C4	-1.230	1.437
C5	1.230	-1.437
C6	-1.230	-1.437
N7	2.218	2.059
N8	-2.218	2.059
N9	2.218	-2.059
N10	-2.218	-2.059

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3593	1.4442	1.4442	2.4479	2.4479	2.6120	2.6120	3.5244	3.5244
C2	1.3593		2.4479	2.4479	1.4442	1.4442	3.5244	3.5244	2.6120	2.6120
C3	1.4442	2.4479		2.4595	2.8738	3.7826	1.1678	3.5033	3.6333	4.9102
C4	1.4442	2.4479	2.4595		3.7826	2.8738	3.5033	1.1678	4.9102	3.6333
C5	2.4479	1.4442	2.8738	3.7826		2.4595	3.6333	4.9102	1.1678	3.5033
C6	2.4479	1.4442	3.7826	2.8738	2.4595		4.9102	3.6333	3.5033	1.1678
N7	2.6120	3.5244	1.1678	3.5033	3.6333	4.9102		4.4356	4.1189	6.0531
N8	2.6120	3.5244	3.5033	1.1678	4.9102	3.6333	4.4356		6.0531	4.1189
N9	3.5244	2.6120	3.6333	4.9102	1.1678	3.5033	4.1189	6.0531		4.4356
N10	3.5244	2.6120	4.9102	3.6333	3.5033	1.1678	6.0531	4.1189	4.4356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.623	C1	C2	C6	121.623
C1	C3	N7	179.411	C1	C4	N8	179.411
C2	C1	C3	121.623	C2	C1	C4	121.623
C2	C5	N9	179.411	C2	C6	N10	179.411
C3	C1	C4	116.753	C5	C2	C6	116.753

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: CCD/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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All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)