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	hartrees
Energy at 0K	-446.623156
Energy at 298.15K	-446.621848
HF Energy	-444.934384
Nuclear repulsion energy	376.063454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2184	2053	0.00
2	A_g	1596	1500	0.00
3	A_g	608	572	0.00
4	A_g	533	501	0.00
5	A_g	119	112	0.00
6	A_u	545	512	0.00
7	A_u	86	81	0.00
8	B_1g	451	424	0.00
9	B_1u	2209	2076	43.43
10	B_1u	974	915	7.16
11	B_1u	600	564	0.68
12	B_1u	152	143	14.88
13	B_2g	894	840	0.00
14	B_2g	299	281	0.00
15	B_2u	2202	2070	83.89
16	B_2u	1190	1119	20.73
17	B_2u	448	421	0.03
18	B_2u	105	99	3.73
19	B_3g	2198	2065	0.00
20	B_3g	1316	1237	0.00
21	B_3g	536	503	0.00
22	B_3g	268	252	0.00
23	B_3u	688	646	4.18
24	B_3u	163	153	27.16

Atom	y (Å)	z (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.212	1.417
C4	-1.212	1.417
C5	1.212	-1.417
C6	-1.212	-1.417
N7	2.194	2.045
N8	-2.194	2.045
N9	2.194	-2.045
N10	-2.194	-2.045

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3507	1.4213	1.4213	2.4183	2.4183	2.5866	2.5866	3.4951	3.4951
C2	1.3507		2.4183	2.4183	1.4213	1.4213	3.4951	3.4951	2.5866	2.5866
C3	1.4213	2.4183		2.4246	2.8344	3.7300	1.1655	3.4638	3.5989	4.8571
C4	1.4213	2.4183	2.4246		3.7300	2.8344	3.4638	1.1655	4.8571	3.5989
C5	2.4183	1.4213	2.8344	3.7300		2.4246	3.5989	4.8571	1.1655	3.4638
C6	2.4183	1.4213	3.7300	2.8344	2.4246		4.8571	3.5989	3.4638	1.1655
N7	2.5866	3.4951	1.1655	3.4638	3.5989	4.8571		4.3882	4.0904	5.9990
N8	2.5866	3.4951	3.4638	1.1655	4.8571	3.5989	4.3882		5.9990	4.0904
N9	3.4951	2.5866	3.5989	4.8571	1.1655	3.4638	4.0904	5.9990		4.3882
N10	3.4951	2.5866	4.8571	3.5989	3.4638	1.1655	5.9990	4.0904	4.3882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.464	C1	C2	C6	121.464
C1	C3	N7	178.860	C1	C4	N8	178.860
C2	C1	C3	121.464	C2	C1	C4	121.464
C2	C5	N9	178.860	C2	C6	N10	178.860
C3	C1	C4	117.072	C5	C2	C6	117.072

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)