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	hartrees
Energy at 0K	-446.325457
Energy at 298.15K	-446.322988
HF Energy	-444.913756
Nuclear repulsion energy	372.771322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2338	2210	6.64
2	A'	2335	2207	39.08
3	A'	2331	2204	0.00
4	A'	2327	2200	0.00
5	A'	1664	1573	0.00
6	A'	1309	1238	0.00
7	A'	1166	1103	33.26
8	A'	961	909	12.33
9	A'	599	567	0.00
10	A'	570	539	0.38
11	A'	531	502	0.00
12	A'	506	478	0.00
13	A'	425	402	0.03
14	A'	239	226	0.00
15	A'	144	136	13.00
16	A'	116	110	0.00
17	A'	103	97	3.67
18	A"	521	492	0.33
19	A"	392	371	0.00
20	A"	342	323	0.00
21	A"	298	282	0.00
22	A"	145	137	25.93
23	A"	121	114	0.00
24	A"	75	70	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.680
C2	-0.000	-0.680
C3	-1.230	1.441
C4	1.230	1.441
C5	-1.230	-1.441
C6	1.230	-1.441
N7	-2.217	2.062
N8	2.217	2.062
N9	-2.217	-2.062
N10	2.217	-2.062

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3598	1.4462	1.4462	2.4514	2.4514	2.6124	2.6124	3.5261	3.5261
C2	1.3598		2.4514	2.4514	1.4462	1.4462	3.5261	3.5261	2.6124	2.6124
C3	1.4462	2.4514		2.4599	2.8812	3.7885	1.1662	3.5022	3.6392	4.9142
C4	1.4462	2.4514	2.4599		3.7885	2.8812	3.5022	1.1662	4.9142	3.6392
C5	2.4514	1.4462	2.8812	3.7885		2.4599	3.6392	4.9142	1.1662	3.5022
C6	2.4514	1.4462	3.7885	2.8812	2.4599		4.9142	3.6392	3.5022	1.1662
N7	2.6124	3.5261	1.1662	3.5022	3.6392	4.9142		4.4332	4.1247	6.0553
N8	2.6124	3.5261	3.5022	1.1662	4.9142	3.6392	4.4332		6.0553	4.1247
N9	3.5261	2.6124	3.6392	4.9142	1.1662	3.5022	4.1247	6.0553		4.4332
N10	3.5261	2.6124	4.9142	3.6392	3.5022	1.1662	6.0553	4.1247	4.4332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.737	C1	C2	C6	121.736
C1	C3	N7	179.520	C1	C4	N8	179.519
C2	C1	C3	121.736	C2	C1	C4	121.736
C2	C5	N9	179.519	C2	C6	N10	179.520
C3	C1	C4	116.527	C5	C2	C6	116.527

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)