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	hartrees
Energy at 0K	-316.862863
Energy at 298.15K
HF Energy	-316.862863
Nuclear repulsion energy	212.935412

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'	3579	3427	134.27	394.74	0.31	0.47
2	A'	2382	2281	8.80	207.69	0.11	0.20
3	A'	2196	2103	555.05	7.51	0.36	0.53
4	A'	1354	1296	1.63	40.07	0.21	0.35
5	A'	831	796	447.81	7.39	0.71	0.83
6	A'	666	637	2.25	14.40	0.09	0.16
7	A'	636	609	17.31	3.87	0.68	0.81
8	A'	595	570	0.17	0.25	0.47	0.64
9	A'	459	440	35.47	1.26	0.43	0.60
10	A'	181	173	7.89	0.24	0.70	0.83
11	A'	135	130	9.17	8.09	0.73	0.84
12	A"	2371	2271	27.98	165.26	0.75	0.86
13	A"	1243	1190	0.85	7.32	0.75	0.86
14	A"	743	712	82.20	1.15	0.75	0.86
15	A"	634	607	3.42	0.81	0.75	0.86
16	A"	436	418	8.10	3.84	0.75	0.86
17	A"	402	385	0.60	0.18	0.75	0.86
18	A"	131	126	0.02	9.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.062	0.000
C2	-0.006	1.275	0.000
N3	0.125	2.465	0.000
C4	-0.006	-0.759	1.239
C5	-0.006	-0.759	-1.239
N6	-0.006	-1.324	2.248
N7	-0.006	-1.324	-2.248
H8	-0.656	3.114	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3369	2.5305	1.4222	1.4222	2.5782	2.5782	3.2415
C2	1.3369		1.1973	2.3823	2.3823	3.4366	3.4366	1.9503
N3	2.5305	1.1973		3.4571	3.4571	4.4081	4.4081	1.0155
C4	1.4222	2.3823	3.4571		2.4786	1.1561	3.5328	4.1183
C5	1.4222	2.3823	3.4571	2.4786		3.5328	1.1561	4.1183
N6	2.5782	3.4366	4.4081	1.1561	3.5328		4.4961	5.0172
N7	2.5782	3.4366	4.4081	3.5328	1.1561	4.4961		5.0172
H8	3.2415	1.9503	1.0155	4.1183	4.1183	5.0172	5.0172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.720	C1	C4	N6	179.875
C1	C5	N7	179.875	C2	C1	C4	119.373
C2	C1	C5	119.373	C2	N3	H8	123.405
C4	C1	C5	121.254

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.204
2	C	0.463
3	N	-0.498
4	C	0.283
5	C	0.283
6	N	-0.330
7	N	-0.330
8	H	0.334

	x	y	z	Total
	-1.311	5.236	0.000	5.397
CHELPG
AIM
ESP

	x	y	z
x	4.202	-0.065	0.000
y	-0.065	11.931	0.000
z	0.000	0.000	9.293

<r²>	208.710
(<r²>)^1/2	14.447

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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