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	hartrees
Energy at 0K	-316.613598
Energy at 298.15K
HF Energy	-315.425479
Nuclear repulsion energy	211.640301

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'	3556	3389	169.62	385.70	0.28	0.43
2	A'	2191	2088	47.11	293.43	0.08	0.15
3	A'	2137	2036	486.74	6.20	0.45	0.62
4	A'	1330	1267	3.64	57.11	0.20	0.34
5	A'	808	770	526.48	23.99	0.31	0.48
6	A'	651	621	1.23	19.99	0.06	0.11
7	A'	573	546	0.37	0.65	0.73	0.85
8	A'	570	543	13.01	4.63	0.49	0.66
9	A'	437	417	33.83	2.47	0.27	0.42
10	A'	168	160	6.47	0.45	0.71	0.83
11	A'	129	123	9.05	6.68	0.72	0.84
12	A"	2196	2093	5.37	178.17	0.75	0.86
13	A"	1223	1165	0.50	11.30	0.75	0.86
14	A"	737	702	78.51	0.78	0.75	0.86
15	A"	620	591	2.97	0.19	0.75	0.86
16	A"	389	371	5.71	2.06	0.75	0.86
17	A"	375	358	0.21	0.15	0.75	0.86
18	A"	127	121	0.01	8.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.059	0.000
C2	-0.011	1.279	0.000
N3	0.147	2.476	0.000
C4	-0.011	-0.759	1.240
C5	-0.011	-0.759	-1.240
N6	-0.011	-1.335	2.263
N7	-0.011	-1.335	-2.263
H8	-0.623	3.139	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3382	2.5401	1.4242	1.4242	2.5979	2.5979	3.2557
C2	1.3382		1.2073	2.3862	2.3862	3.4575	3.4575	1.9576
N3	2.5401	1.2073		3.4688	3.4688	4.4351	4.4351	1.0159
C4	1.4242	2.3862	3.4688		2.4801	1.1736	3.5499	4.1362
C5	1.4242	2.3862	3.4688	2.4801		3.5499	1.1736	4.1362
N6	2.5979	3.4575	4.4351	1.1736	3.5499		4.5259	5.0506
N7	2.5979	3.4575	4.4351	3.5499	1.1736	4.5259		5.0506
H8	3.2557	1.9576	1.0159	4.1362	4.1362	5.0506	5.0506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.477	C1	C4	N6	179.895
C1	C5	N7	179.895	C2	C1	C4	119.464
C2	C1	C5	119.464	C2	N3	H8	123.179
C4	C1	C5	121.072

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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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