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	hartrees
Energy at 0K	-315.072647
Energy at 298.15K
HF Energy	-315.072647
Nuclear repulsion energy	210.631558

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'	3377	3347	92.39	605.10	0.32	0.49
2	A'	2247	2227	0.34	156.54	0.13	0.23
3	A'	2167	2147	374.54	10.43	0.34	0.51
4	A'	1293	1281	1.85	36.75	0.25	0.40
5	A'	771	764	360.89	19.64	0.59	0.74
6	A'	733	726	208.28	2.84	0.38	0.55
7	A'	650	644	1.85	14.42	0.11	0.20
8	A'	605	600	0.38	0.09	0.05	0.09
9	A'	495	491	33.77	0.70	0.73	0.84
10	A'	180	179	2.57	0.41	0.73	0.85
11	A'	146	145	5.14	9.23	0.73	0.84
12	A"	2233	2212	16.53	146.80	0.75	0.86
13	A"	1178	1168	0.06	3.46	0.75	0.86
14	A"	735	728	100.20	1.57	0.75	0.86
15	A"	642	636	7.13	0.58	0.75	0.86
16	A"	492	487	14.02	5.14	0.75	0.86
17	A"	443	439	1.18	0.16	0.75	0.86
18	A"	142	140	0.54	11.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.057	0.000
C2	-0.001	1.295	0.000
N3	0.097	2.499	0.000
C4	-0.001	-0.762	1.237
C5	-0.001	-0.762	-1.237
N6	-0.001	-1.358	2.257
N7	-0.001	-1.358	-2.257
H8	-0.633	3.229	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3517	2.5575	1.4243	1.4243	2.6052	2.6052	3.3461
C2	1.3517		1.2079	2.4009	2.4009	3.4830	3.4830	2.0348
N3	2.5575	1.2079		3.4897	3.4897	4.4697	4.4697	1.0324
C4	1.4243	2.4009	3.4897		2.4739	1.1810	3.5444	4.2267
C5	1.4243	2.4009	3.4897	2.4739		3.5444	1.1810	4.2267
N6	2.6052	3.4830	4.4697	1.1810	3.5444		4.5142	5.1511
N7	2.6052	3.4830	4.4697	3.5444	1.1810	4.5142		5.1511
H8	3.3461	2.0348	1.0324	4.2267	4.2267	5.1511	5.1511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.350	C1	C4	N6	179.459
C1	C5	N7	179.459	C2	C1	C4	119.715
C2	C1	C5	119.715	C2	N3	H8	130.376
C4	C1	C5	120.570

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

using model chemistry: PBEPBEultrafine/3-21G

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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Number	Element	Mulliken
1	C	-0.034
2	C	0.592
3	N	-0.711
4	C	0.367
5	C	0.367
6	N	-0.466
7	N	-0.466
8	H	0.352

	x	y	z	Total
	-1.464	5.600	0.000	5.788
CHELPG
AIM
ESP

	x	y	z
x	2.763	-0.105	0.000
y	-0.105	11.470	0.000
z	0.000	0.000	8.475

<r²>	212.381
(<r²>)^1/2	14.573

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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