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	hartrees
Energy at 0K	-441.634334
Energy at 298.15K	-441.631734
HF Energy	-441.634334
Nuclear repulsion energy	361.978233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2170	2007	0.00
2	A_g	1516	1403	0.00
3	A_g	577	534	0.00
4	A_g	507	469	0.00
5	A_g	109	101	0.00
6	A_u	438	405	0.00
7	A_u	69	64	0.00
8	B_1g	347	321	0.00
9	B_1u	2197	2033	137.48
10	B_1u	934	864	0.06
11	B_1u	568	525	0.02
12	B_1u	140	129	5.77
13	B_2g	668	618	0.00
14	B_2g	240	222	0.00
15	B_2u	2166	2004	229.43
16	B_2u	1102	1020	10.04
17	B_2u	412	381	0.17
18	B_2u	92	85	2.04
19	B_3g	2158	1996	0.00
20	B_3g	1236	1144	0.00
21	B_3g	499	461	0.00
22	B_3g	245	227	0.00
23	B_3u	554	513	1.02
24	B_3u	139	129	13.59

Atom	y (Å)	z (Å)
C1	0.000	0.696
C2	0.000	-0.696
C3	1.244	1.469
C4	-1.244	1.469
C5	1.244	-1.469
C6	-1.244	-1.469
N7	2.258	2.119
N8	-2.258	2.119
N9	2.258	-2.119
N10	-2.258	-2.119

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3921	1.4648	1.4648	2.4968	2.4968	2.6690	2.6690	3.6088	3.6088
C2	1.3921		2.4968	2.4968	1.4648	1.4648	3.6088	3.6088	2.6690	2.6690
C3	1.4648	2.4968		2.4890	2.9371	3.8498	1.2044	3.5625	3.7279	5.0138
C4	1.4648	2.4968	2.4890		3.8498	2.9371	3.5625	1.2044	5.0138	3.7279
C5	2.4968	1.4648	2.9371	3.8498		2.4890	3.7279	5.0138	1.2044	3.5625
C6	2.4968	1.4648	3.8498	2.9371	2.4890		5.0138	3.7279	3.5625	1.2044
N7	2.6690	3.6088	1.2044	3.5625	3.7279	5.0138		4.5163	4.2379	6.1932
N8	2.6690	3.6088	3.5625	1.2044	5.0138	3.7279	4.5163		6.1932	4.2379
N9	3.6088	2.6690	3.7279	5.0138	1.2044	3.5625	4.2379	6.1932		4.5163
N10	3.6088	2.6690	5.0138	3.7279	3.5625	1.2044	6.1932	4.2379	4.5163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.829	C1	C2	C6	121.829
C1	C3	N7	179.143	C1	C4	N8	179.143
C2	C1	C3	121.829	C2	C1	C4	121.829
C2	C5	N9	179.143	C2	C6	N10	179.143
C3	C1	C4	116.341	C5	C2	C6	116.341

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: BLYP/STO-3G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	C	0.090
4	C	0.090
5	C	0.090
6	C	0.090
7	N	-0.107
8	N	-0.107
9	N	-0.107
10	N	-0.107

<r²>	404.179
(<r²>)^1/2	20.104

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)