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	hartrees
Energy at 0K	-446.313645
Energy at 298.15K	-446.311901
HF Energy	-444.911762
Nuclear repulsion energy	374.900270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2458	2307	0.00
2	A_g	1684	1580	0.00
3	A_g	614	576	0.00
4	A_g	545	511	0.00
5	A_g	119	111	0.00
6	A_u	458	429	0.00
7	A_u	79	74	0.00
8	B_1g	376	353	0.00
9	B_1u	2467	2315	7.26
10	B_1u	988	927	13.52
11	B_1u	593	556	1.31
12	B_1u	147	138	14.63
13	B_2g	653	613	0.00
14	B_2g	256	240	0.00
15	B_2u	2460	2309	28.27
16	B_2u	1197	1123	37.85
17	B_2u	440	413	0.00
18	B_2u	107	100	3.96
19	B_3g	2455	2304	0.00
20	B_3g	1342	1259	0.00
21	B_3g	522	490	0.00
22	B_3g	250	235	0.00
23	B_3u	585	549	2.23
24	B_3u	154	145	28.30

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.226	1.434
C4	-1.226	1.434
C5	1.226	-1.434
C6	-1.226	-1.434
N7	2.205	2.053
N8	-2.205	2.053
N9	2.205	-2.053
N10	-2.205	-2.053

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3558	1.4409	1.4409	2.4425	2.4425	2.5988	2.5988	3.5101	3.5101
C2	1.3558		2.4425	2.4425	1.4409	1.4409	3.5101	3.5101	2.5988	2.5988
C3	1.4409	2.4425		2.4528	2.8687	3.7743	1.1579	3.4869	3.6222	4.8926
C4	1.4409	2.4425	2.4528		3.7743	2.8687	3.4869	1.1579	4.8926	3.6222
C5	2.4425	1.4409	2.8687	3.7743		2.4528	3.6222	4.8926	1.1579	3.4869
C6	2.4425	1.4409	3.7743	2.8687	2.4528		4.8926	3.6222	3.4869	1.1579
N7	2.5988	3.5101	1.1579	3.4869	3.6222	4.8926		4.4103	4.1061	6.0259
N8	2.5988	3.5101	3.4869	1.1579	4.8926	3.6222	4.4103		6.0259	4.1061
N9	3.5101	2.5988	3.6222	4.8926	1.1579	3.4869	4.1061	6.0259		4.4103
N10	3.5101	2.5988	4.8926	3.6222	3.4869	1.1579	6.0259	4.1061	4.4103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.667	C1	C2	C6	121.667
C1	C3	N7	179.368	C1	C4	N8	179.368
C2	C1	C3	121.667	C2	C1	C4	121.667
C2	C5	N9	179.368	C2	C6	N10	179.368
C3	C1	C4	116.667	C5	C2	C6	116.667

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)