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	hartrees
Energy at 0K	-316.864778
Energy at 298.15K
HF Energy	-316.864778
Nuclear repulsion energy	210.382937

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'	3421	3400	81.74	517.95	0.30	0.46
2	A'	2249	2235	4.58	307.56	0.09	0.17
3	A'	2101	2088	473.18	8.54	0.33	0.49
4	A'	1293	1286	5.06	40.31	0.18	0.30
5	A'	851	846	397.56	10.92	0.39	0.56
6	A'	645	641	1.84	23.47	0.05	0.10
7	A'	569	566	4.45	2.32	0.59	0.74
8	A'	561	557	0.77	1.06	0.58	0.73
9	A'	412	409	20.06	1.34	0.23	0.38
10	A'	169	168	6.51	0.16	0.58	0.74
11	A'	127	127	8.13	8.71	0.72	0.84
12	A"	2236	2222	23.35	215.11	0.75	0.86
13	A"	1192	1185	0.98	8.70	0.75	0.86
14	A"	700	695	74.22	1.23	0.75	0.86
15	A"	599	595	2.76	0.18	0.75	0.86
16	A"	387	384	7.07	2.10	0.75	0.86
17	A"	366	363	0.14	0.31	0.75	0.86
18	A"	123	123	0.00	9.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.061	0.000
C2	-0.013	1.293	0.000
N3	0.162	2.496	0.000
C4	-0.013	-0.765	1.247
C5	-0.013	-0.765	-1.247
N6	-0.013	-1.346	2.270
N7	-0.013	-1.346	-2.270
H8	-0.623	3.161	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3538	2.5633	1.4317	1.4317	2.6081	2.6081	3.2797
C2	1.3538		1.2162	2.4059	2.4059	3.4804	3.4804	1.9657
N3	2.5633	1.2162		3.4958	3.4958	4.4657	4.4657	1.0292
C4	1.4317	2.4059	3.4958		2.4933	1.1764	3.5641	4.1645
C5	1.4317	2.4059	3.4958	2.4933		3.5641	1.1764	4.1645
N6	2.6081	3.4804	4.4657	1.1764	3.5641		4.5397	5.0830
N7	2.6081	3.4804	4.4657	3.5641	1.1764	4.5397		5.0830
H8	3.2797	1.9657	1.0292	4.1645	4.1645	5.0830	5.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	171.704	C1	C4	N6	179.880
C1	C5	N7	179.880	C2	C1	C4	119.451
C2	C1	C5	119.451	C2	N3	H8	121.970
C4	C1	C5	121.098

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

using model chemistry: PBEPBEultrafine/aug-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	1.602
2	C	-0.299
3	N	-0.073
4	C	-0.386
5	C	-0.386
6	N	-0.259
7	N	-0.259
8	H	0.061

	x	y	z	Total
	-1.208	5.221	0.000	5.359
CHELPG
AIM
ESP

	x	y	z
x	5.917	0.062	0.000
y	0.062	14.130	0.000
z	0.000	0.000	11.494

<r²>	213.746
(<r²>)^1/2	14.620

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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