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	hartrees
Energy at 0K	-317.085410
Energy at 298.15K
HF Energy	-317.085410
Nuclear repulsion energy	211.896982

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'	3564	3395	143.18	366.63	0.31	0.47
2	A'	2390	2277	13.76	189.51	0.11	0.20
3	A'	2187	2083	604.58	6.86	0.35	0.52
4	A'	1364	1299	3.91	41.15	0.22	0.37
5	A'	868	827	414.22	8.76	0.72	0.84
6	A'	664	633	2.54	12.96	0.10	0.18
7	A'	616	586	17.09	6.55	0.69	0.81
8	A'	591	563	0.52	0.14	0.39	0.56
9	A'	445	424	36.45	1.43	0.39	0.56
10	A'	172	164	6.17	0.33	0.72	0.84
11	A'	136	129	8.07	8.18	0.73	0.84
12	A"	2384	2271	26.71	153.01	0.75	0.86
13	A"	1247	1188	2.39	7.23	0.75	0.86
14	A"	737	703	82.20	1.17	0.75	0.86
15	A"	634	604	3.70	0.94	0.75	0.86
16	A"	422	402	8.05	5.02	0.75	0.86
17	A"	392	374	0.34	0.21	0.75	0.86
18	A"	133	126	0.01	9.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.060	0.000
C2	-0.004	1.281	0.000
N3	0.122	2.480	0.000
C4	-0.004	-0.764	1.247
C5	-0.004	-0.764	-1.247
N6	-0.004	-1.329	2.260
N7	-0.004	-1.329	-2.260
H8	-0.702	3.086	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3412	2.5427	1.4320	1.4320	2.5919	2.5919	3.2224
C2	1.3412		1.2050	2.3953	2.3953	3.4527	3.4527	1.9350
N3	2.5427	1.2050		3.4773	3.4773	4.4305	4.4305	1.0230
C4	1.4320	2.3953	3.4773		2.4940	1.1600	3.5522	4.1065
C5	1.4320	2.3953	3.4773	2.4940		3.5522	1.1600	4.1065
N6	2.5919	3.4527	4.4305	1.1600	3.5522		4.5200	5.0086
N7	2.5919	3.4527	4.4305	3.5522	1.1600	4.5200		5.0086
H8	3.2224	1.9350	1.0230	4.1065	4.1065	5.0086	5.0086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.995	C1	C4	N6	179.706
C1	C5	N7	179.706	C2	C1	C4	119.446
C2	C1	C5	119.446	C2	N3	H8	120.342
C4	C1	C5	121.108

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.097
2	C	0.212
3	N	-0.122
4	C	-0.002
5	C	-0.002
6	N	-0.085
7	N	-0.085
8	H	0.182

	x	y	z	Total
	-1.406	5.164	0.000	5.352
CHELPG
AIM
ESP

	x	y	z
x	3.784	-0.082	0.000
y	-0.082	11.573	0.000
z	0.000	0.000	8.798

<r²>	210.584
(<r²>)^1/2	14.512

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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