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	hartrees
Energy at 0K	-446.455593
Energy at 298.15K
HF Energy	-445.040461
Nuclear repulsion energy	375.750285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2371	2247	0.00
2	A_g	1669	1583	0.00
3	A_g	608	577	0.00
4	A_g	542	513	0.00
5	A_g	119	113	0.00
6	A_u	413	392	0.00
7	A_u	73	69	0.00
8	B_1g	350	332	0.00
9	B_1u	2384	2260	13.65
10	B_1u	971	921	15.99
11	B_1u	577	547	0.21
12	B_1u	147	139	13.77
13	B_2g	294	278	0.00
14	B_2g	420i	398i	0.00
15	B_2u	2378	2255	43.15
16	B_2u	1173	1112	35.15
17	B_2u	441	418	0.01
18	B_2u	106	101	3.72
19	B_3g	2375	2251	0.00
20	B_3g	1319	1251	0.00
21	B_3g	517	490	0.00
22	B_3g	249	236	0.00
23	B_3u	525	497	0.68
24	B_3u	143	136	26.96

Atom	y (Å)	z (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.223	1.432
C4	-1.223	1.432
C5	1.223	-1.432
C6	-1.223	-1.432
N7	2.201	2.043
N8	-2.201	2.043
N9	2.201	-2.043
N10	-2.201	-2.043

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3510	1.4383	1.4383	2.4367	2.4367	2.5911	2.5911	3.4976	3.4976
C2	1.3510		2.4367	2.4367	1.4383	1.4383	3.4976	3.4976	2.5911	2.5911
C3	1.4383	2.4367		2.4466	2.8638	3.7666	1.1528	3.4783	3.6097	4.8784
C4	1.4383	2.4367	2.4466		3.7666	2.8638	3.4783	1.1528	4.8784	3.6097
C5	2.4367	1.4383	2.8638	3.7666		2.4466	3.6097	4.8784	1.1528	3.4783
C6	2.4367	1.4383	3.7666	2.8638	2.4466		4.8784	3.6097	3.4783	1.1528
N7	2.5911	3.4976	1.1528	3.4783	3.6097	4.8784		4.4018	4.0858	6.0058
N8	2.5911	3.4976	3.4783	1.1528	4.8784	3.6097	4.4018		6.0058	4.0858
N9	3.4976	2.5911	3.6097	4.8784	1.1528	3.4783	4.0858	6.0058		4.4018
N10	3.4976	2.5911	4.8784	3.6097	3.4783	1.1528	6.0058	4.0858	4.4018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.729	C1	C2	C6	121.729
C1	C3	N7	179.723	C1	C4	N8	179.723
C2	C1	C3	121.729	C2	C1	C4	121.729
C2	C5	N9	179.723	C2	C6	N10	179.723
C3	C1	C4	116.541	C5	C2	C6	116.541

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)