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	hartrees
Energy at 0K	-316.903274
Energy at 298.15K
HF Energy	-316.560356
Nuclear repulsion energy	211.328453

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'	3578	3578	106.72	434.63	0.31	0.48
2	A'	2293	2293	6.10	182.76	0.12	0.22
3	A'	2159	2159	482.39	9.72	0.22	0.37
4	A'	1342	1342	3.80	47.89	0.23	0.38
5	A'	861	861	488.92	12.07	0.71	0.83
6	A'	658	658	1.98	13.22	0.11	0.20
7	A'	607	607	12.39	7.10	0.70	0.83
8	A'	584	584	0.36	0.13	0.31	0.48
9	A'	433	433	29.96	1.52	0.39	0.56
10	A'	173	173	7.17	0.32	0.72	0.83
11	A'	134	134	8.41	9.15	0.73	0.84
12	A"	2288	2288	11.36	161.97	0.75	0.86
13	A"	1233	1233	1.24	7.54	0.75	0.86
14	A"	743	743	93.50	1.72	0.75	0.86
15	A"	625	625	2.18	1.00	0.75	0.86
16	A"	414	414	7.78	6.58	0.75	0.86
17	A"	383	383	0.34	0.24	0.75	0.86
18	A"	131	131	0.01	10.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.059	0.000
C2	-0.008	1.284	0.000
N3	0.137	2.485	0.000
C4	-0.008	-0.763	1.244
C5	-0.008	-0.763	-1.244
N6	-0.008	-1.337	2.264
N7	-0.008	-1.337	-2.264
H8	-0.649	3.129	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3429	2.5481	1.4294	1.4294	2.5997	2.5997	3.2524
C2	1.3429		1.2098	2.3952	2.3952	3.4632	3.4632	1.9539
N3	2.5481	1.2098		3.4809	3.4809	4.4444	4.4444	1.0171
C4	1.4294	2.3952	3.4809		2.4881	1.1704	3.5548	4.1364
C5	1.4294	2.3952	3.4809	2.4881		3.5548	1.1704	4.1364
N6	2.5997	3.4632	4.4444	1.1704	3.5548		4.5281	5.0483
N7	2.5997	3.4632	4.4444	3.5548	1.1704	4.5281		5.0483
H8	3.2524	1.9539	1.0171	4.1364	4.1364	5.0483	5.0483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.098	C1	C4	N6	179.867
C1	C5	N7	179.867	C2	C1	C4	119.499
C2	C1	C5	119.499	C2	N3	H8	122.429
C4	C1	C5	121.002

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

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

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