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	hartrees
Energy at 0K	-316.751156
Energy at 298.15K
HF Energy	-315.421073
Nuclear repulsion energy	212.276250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3595	3389	184.90	374.88	0.28	0.44
2	A'	2212	2085	56.75	285.67	0.09	0.16
3	A'	2162	2038	500.56	3.65	0.49	0.66
4	A'	1342	1265	2.98	57.96	0.21	0.34
5	A'	787	742	542.39	19.33	0.35	0.52
6	A'	656	618	2.34	19.67	0.06	0.12
7	A'	582	548	15.34	3.73	0.51	0.68
8	A'	578	545	2.10	1.40	0.46	0.63
9	A'	446	421	37.84	2.40	0.26	0.42
10	A'	169	159	6.24	0.47	0.71	0.83
11	A'	132	125	9.10	6.89	0.72	0.84
12	A"	2218	2090	6.69	180.22	0.75	0.86
13	A"	1235	1164	0.32	11.40	0.75	0.86
14	A"	741	699	80.35	0.75	0.75	0.86
15	A"	625	589	3.49	0.26	0.75	0.86
16	A"	400	377	5.97	2.29	0.75	0.86
17	A"	385	363	0.36	0.14	0.75	0.86
18	A"	130	122	0.00	8.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.059	0.000
C2	-0.010	1.276	0.000
N3	0.142	2.469	0.000
C4	-0.010	-0.757	1.236
C5	-0.010	-0.757	-1.236
N6	-0.010	-1.332	2.255
N7	-0.010	-1.332	-2.255
H8	-0.613	3.146	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3351	2.5322	1.4198	1.4198	2.5897	2.5897	3.2613
C2	1.3351		1.2021	2.3798	2.3798	3.4480	3.4480	1.9647
N3	2.5322	1.2021		3.4582	3.4582	4.4220	4.4220	1.0139
C4	1.4198	2.3798	3.4582		2.4720	1.1699	3.5381	4.1387
C5	1.4198	2.3798	3.4582	2.4720		3.5381	1.1699	4.1387
N6	2.5897	3.4480	4.4220	1.1699	3.5381		4.5103	5.0500
N7	2.5897	3.4480	4.4220	3.5381	1.1699	4.5103		5.0500
H8	3.2613	1.9647	1.0139	4.1387	4.1387	5.0500	5.0500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.761	C1	C4	N6	179.942
C1	C5	N7	179.942	C2	C1	C4	119.473
C2	C1	C5	119.473	C2	N3	H8	124.680
C4	C1	C5	121.055

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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 HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)