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	hartrees
Energy at 0K	-317.206745
Energy at 298.15K
HF Energy	-317.206745
Nuclear repulsion energy	211.046082

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'	3398	3385	63.24	588.33	0.32	0.48
2	A'	2245	2236	3.08	226.58	0.12	0.21
3	A'	2083	2075	445.28	8.68	0.29	0.45
4	A'	1278	1273	5.38	40.38	0.20	0.34
5	A'	855	852	428.30	9.12	0.73	0.84
6	A'	636	633	1.81	16.35	0.10	0.18
7	A'	599	596	7.18	4.64	0.68	0.81
8	A'	573	571	0.38	0.18	0.65	0.78
9	A'	422	420	21.67	1.13	0.32	0.49
10	A'	173	172	5.82	0.20	0.66	0.80
11	A'	133	132	7.51	9.47	0.73	0.84
12	A"	2229	2221	18.76	185.61	0.75	0.86
13	A"	1169	1164	1.21	6.79	0.75	0.86
14	A"	710	708	82.33	1.82	0.75	0.86
15	A"	611	608	2.72	0.56	0.75	0.86
16	A"	406	405	7.94	4.99	0.75	0.86
17	A"	378	376	0.30	0.31	0.75	0.86
18	A"	130	129	0.01	10.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.059	0.000
C2	-0.010	1.291	0.000
N3	0.146	2.491	0.000
C4	-0.010	-0.765	1.246
C5	-0.010	-0.765	-1.246
N6	-0.010	-1.343	2.260
N7	-0.010	-1.343	-2.260
H8	-0.639	3.153	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3499	2.5547	1.4322	1.4322	2.5999	2.5999	3.2729
C2	1.3499		1.2101	2.4045	2.4045	3.4714	3.4714	1.9654
N3	2.5547	1.2101		3.4903	3.4903	4.4540	4.4540	1.0267
C4	1.4322	2.4045	3.4903		2.4912	1.1678	3.5533	4.1597
C5	1.4322	2.4045	3.4903	2.4912		3.5533	1.1678	4.1597
N6	2.5999	3.4714	4.4540	1.1678	3.5533		4.5207	5.0719
N7	2.5999	3.4714	4.4540	3.5533	1.1678	4.5207		5.0719
H8	3.2729	1.9654	1.0267	4.1597	4.1597	5.0719	5.0719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.609	C1	C4	N6	179.906
C1	C5	N7	179.906	C2	C1	C4	119.572
C2	C1	C5	119.572	C2	N3	H8	122.744
C4	C1	C5	120.856

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

using model chemistry: BLYP/6-311G**

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	0.003
2	C	0.270
3	N	-0.298
4	C	0.055
5	C	0.055
6	N	-0.166
7	N	-0.166
8	H	0.247

	x	y	z	Total
	-1.316	5.217	0.000	5.380
CHELPG
AIM
ESP

	x	y	z
x	4.041	-0.031	0.000
y	-0.031	12.523	0.000
z	0.000	0.000	9.719

<r²>	212.408
(<r²>)^1/2	14.574

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

using model chemistry: BLYP/6-311G**

States and conformations

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