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	hartrees
Energy at 0K	-316.954548
Energy at 298.15K
HF Energy	-316.954548
Nuclear repulsion energy	213.445299

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'	3561	3425	150.70	383.01	0.29	0.45
2	A'	2371	2281	9.24	288.29	0.09	0.16
3	A'	2183	2100	619.51	8.59	0.37	0.54
4	A'	1352	1301	1.53	43.08	0.18	0.30
5	A'	828	797	446.25	7.42	0.43	0.60
6	A'	664	639	2.57	19.16	0.05	0.10
7	A'	616	592	14.73	3.31	0.59	0.74
8	A'	595	573	0.46	0.55	0.59	0.74
9	A'	453	436	32.97	1.21	0.28	0.43
10	A'	176	169	7.48	0.21	0.68	0.81
11	A'	135	130	9.65	7.60	0.72	0.84
12	A"	2360	2270	34.64	188.39	0.75	0.86
13	A"	1241	1193	0.83	10.46	0.75	0.86
14	A"	738	710	77.69	0.55	0.75	0.86
15	A"	636	611	4.91	0.69	0.75	0.86
16	A"	422	406	7.43	2.46	0.75	0.86
17	A"	397	382	0.67	0.16	0.75	0.86
18	A"	132	127	0.00	8.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.274	0.000
N3	0.127	2.459	0.000
C4	-0.006	-0.759	1.238
C5	-0.006	-0.759	-1.238
N6	-0.006	-1.322	2.242
N7	-0.006	-1.322	-2.242
H8	-0.646	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3349	2.5238	1.4207	1.4207	2.5719	2.5719	3.2410
C2	1.3349		1.1928	2.3797	2.3797	3.4295	3.4295	1.9503
N3	2.5238	1.1928		3.4502	3.4502	4.3974	4.3974	1.0143
C4	1.4207	2.3797	3.4502		2.4753	1.1512	3.5247	4.1177
C5	1.4207	2.3797	3.4502	2.4753		3.5247	1.1512	4.1177
N6	2.5719	3.4295	4.3974	1.1512	3.5247		4.4837	5.0128
N7	2.5719	3.4295	4.3974	3.5247	1.1512	4.4837		5.0128
H8	3.2410	1.9503	1.0143	4.1177	4.1177	5.0128	5.0128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.604	C1	C4	N6	179.863
C1	C5	N7	179.863	C2	C1	C4	119.407
C2	C1	C5	119.407	C2	N3	H8	123.974
C4	C1	C5	121.186

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	1.144
2	C	0.089
3	N	-0.422
4	C	0.035
5	C	0.035
6	N	-0.540
7	N	-0.540
8	H	0.198

	x	y	z	Total
	-1.262	5.391	0.000	5.537
CHELPG
AIM
ESP

	x	y	z
x	5.716	0.018	0.000
y	0.018	13.204	0.000
z	0.000	0.000	10.609

<r²>	208.623
(<r²>)^1/2	14.444

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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