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	hartrees
Energy at 0K	-316.867032
Energy at 298.15K
HF Energy	-316.867032
Nuclear repulsion energy	211.992489

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'	3533	3398	121.20	452.89	0.31	0.47
2	A'	2380	2290	10.50	204.04	0.11	0.20
3	A'	2193	2109	546.76	7.24	0.33	0.50
4	A'	1361	1309	4.79	39.52	0.22	0.36
5	A'	864	831	411.43	8.48	0.72	0.84
6	A'	668	643	2.78	14.34	0.10	0.18
7	A'	616	593	13.76	5.48	0.69	0.81
8	A'	593	570	0.54	0.24	0.36	0.53
9	A'	443	426	32.39	1.34	0.37	0.54
10	A'	174	168	5.83	0.29	0.71	0.83
11	A'	135	130	7.66	8.31	0.73	0.84
12	A"	2372	2281	27.20	164.67	0.75	0.86
13	A"	1253	1206	1.87	6.76	0.75	0.86
14	A"	732	704	80.70	1.48	0.75	0.86
15	A"	632	608	3.40	0.75	0.75	0.86
16	A"	424	408	8.26	4.55	0.75	0.86
17	A"	395	380	0.34	0.23	0.75	0.86
18	A"	132	127	0.00	9.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.283	0.000
N3	0.130	2.480	0.000
C4	-0.006	-0.762	1.243
C5	-0.006	-0.762	-1.243
N6	-0.006	-1.332	2.255
N7	-0.006	-1.332	-2.255
H8	-0.683	3.102	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3431	2.5437	1.4269	1.4269	2.5891	2.5891	3.2346
C2	1.3431		1.2046	2.3925	2.3925	3.4530	3.4530	1.9416
N3	2.5437	1.2046		3.4742	3.4742	4.4310	4.4310	1.0237
C4	1.4269	2.3925	3.4742		2.4854	1.1622	3.5443	4.1153
C5	1.4269	2.3925	3.4742	2.4854		3.5443	1.1622	4.1153
N6	2.5891	3.4530	4.4310	1.1622	3.5443		4.5109	5.0209
N7	2.5891	3.4530	4.4310	3.5443	1.1622	4.5109		5.0209
H8	3.2346	1.9416	1.0237	4.1153	4.1153	5.0209	5.0209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.530	C1	C4	N6	179.934
C1	C5	N7	179.934	C2	C1	C4	119.440
C2	C1	C5	119.440	C2	N3	H8	121.009
C4	C1	C5	121.120

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

using model chemistry: HSEh1PBE/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	-0.086
2	C	0.221
3	N	-0.128
4	C	0.016
5	C	0.016
6	N	-0.107
7	N	-0.107
8	H	0.174

	x	y	z	Total
	-1.361	5.178	0.000	5.353
CHELPG
AIM
ESP

	x	y	z
x	3.786	-0.083	0.000
y	-0.083	11.720	0.000
z	0.000	0.000	8.975

<r²>	210.252
(<r²>)^1/2	14.500

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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