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	hartrees
Energy at 0K	-51.313238
Energy at 298.15K
HF Energy	-51.313238
Nuclear repulsion energy	100.782664

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'	3893	3510	415.39	258.63	0.31	0.47
2	A'	2498	2252	36.06	229.51	0.08	0.16
3	A'	2279	2054	995.45	18.01	0.75	0.86
4	A'	1430	1289	1.11	49.16	0.24	0.39
5	A'	694	626	34.51	30.78	0.39	0.56
6	A'	690	622	25.85	18.44	0.50	0.66
7	A'	649	585	6.08	0.88	0.37	0.54
8	A'	570	514	595.50	14.68	0.35	0.52
9	A'	477	430	343.41	4.87	0.53	0.69
10	A'	184	166	4.84	1.02	0.75	0.85
11	A'	153	138	6.42	10.96	0.72	0.84
12	A"	2497	2250	75.57	168.74	0.75	0.86
13	A"	1332	1200	10.61	6.42	0.75	0.86
14	A"	840	757	167.64	0.03	0.75	0.86
15	A"	687	619	5.59	1.70	0.75	0.86
16	A"	479	432	9.77	8.68	0.75	0.86
17	A"	438	395	0.72	0.34	0.75	0.86
18	A"	150	135	0.09	11.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.302	0.000
N3	0.104	2.492	0.000
C4	-0.006	-0.775	1.257
C5	-0.006	-0.775	-1.257
N6	-0.006	-1.349	2.268
N7	-0.006	-1.349	-2.268
H8	-0.511	3.283	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3614	2.5544	1.4462	1.4462	2.6089	2.6089	3.3810
C2	1.3614		1.1957	2.4274	2.4274	3.4886	3.4886	2.0451
N3	2.5544	1.1957		3.5024	3.5024	4.4624	4.4624	1.0019
C4	1.4462	2.4274	3.5024		2.5140	1.1626	3.5714	4.2784
C5	1.4462	2.4274	3.5024	2.5140		3.5714	1.1626	4.2784
N6	2.6089	3.4886	4.4624	1.1626	3.5714		4.5358	5.1826
N7	2.6089	3.4886	4.4624	3.5714	1.1626	4.5358		5.1826
H8	3.3810	2.0451	1.0019	4.2784	4.2784	5.1826	5.1826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.742	C1	C4	N6	179.965
C1	C5	N7	179.965	C2	C1	C4	119.638
C2	C1	C5	119.638	C2	N3	H8	136.874
C4	C1	C5	120.724

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

using model chemistry: HF/CEP-31G

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	0.054
2	C	-0.277
3	N	0.062
4	C	-0.518
5	C	-0.518
6	N	0.395
7	N	0.395
8	H	0.407

	x	y	z	Total
	-1.615	6.570	0.000	6.765
CHELPG
AIM
ESP

	x	y	z
x	3.332	0.145	0.000
y	0.145	12.012	0.000
z	0.000	0.000	8.604

<r²>	163.124
(<r²>)^1/2	12.772

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

using model chemistry: HF/CEP-31G

States and conformations

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