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	hartrees
Energy at 0K	-315.368438
Energy at 298.15K
HF Energy	-315.368438
Nuclear repulsion energy	210.323591

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'	3325	3307	59.38	672.33	0.32	0.49
2	A'	2235	2223	0.32	158.37	0.13	0.23
3	A'	2136	2125	363.28	10.53	0.29	0.45
4	A'	1276	1269	2.58	38.87	0.24	0.39
5	A'	793	789	508.18	19.27	0.59	0.74
6	A'	732	728	59.70	3.54	0.72	0.84
7	A'	642	639	1.28	13.98	0.11	0.20
8	A'	603	599	0.35	0.20	0.05	0.10
9	A'	488	486	28.76	0.69	0.68	0.81
10	A'	181	180	2.88	0.46	0.73	0.84
11	A'	147	147	5.16	9.16	0.73	0.84
12	A"	2218	2206	14.08	148.77	0.75	0.86
13	A"	1155	1149	0.35	4.29	0.75	0.86
14	A"	735	731	95.10	2.18	0.75	0.86
15	A"	640	636	6.31	0.65	0.75	0.86
16	A"	487	484	12.85	5.33	0.75	0.86
17	A"	439	437	0.93	0.12	0.75	0.86
18	A"	143	142	0.37	11.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.055	0.000
C2	-0.001	1.298	0.000
N3	0.099	2.504	0.000
C4	-0.001	-0.765	1.240
C5	-0.001	-0.765	-1.240
N6	-0.001	-1.360	2.259
N7	-0.001	-1.360	-2.259
H8	-0.645	3.223	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3529	2.5609	1.4293	1.4293	2.6093	2.6093	3.3399
C2	1.3529		1.2102	2.4073	2.4073	3.4888	3.4888	2.0291
N3	2.5609	1.2102		3.4979	3.4979	4.4776	4.4776	1.0342
C4	1.4293	2.4073	3.4979		2.4809	1.1800	3.5499	4.2252
C5	1.4293	2.4073	3.4979	2.4809		3.5499	1.1800	4.2252
N6	2.6093	3.4888	4.4776	1.1800	3.5499		4.5184	5.1498
N7	2.6093	3.4888	4.4776	3.5499	1.1800	4.5184		5.1498
H8	3.3399	2.0291	1.0342	4.2252	4.2252	5.1498	5.1498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.235	C1	C4	N6	179.482
C1	C5	N7	179.482	C2	C1	C4	119.790
C2	C1	C5	119.790	C2	N3	H8	129.233
C4	C1	C5	120.420

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

using model chemistry: BLYP/3-21G

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	0.017
2	C	0.555
3	N	-0.675
4	C	0.336
5	C	0.336
6	N	-0.450
7	N	-0.450
8	H	0.330

	x	y	z	Total
	-1.453	5.454	0.000	5.644
CHELPG
AIM
ESP

	x	y	z
x	2.762	-0.143	0.000
y	-0.143	11.538	0.000
z	0.000	0.000	8.406

<r²>	213.015
(<r²>)^1/2	14.595

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

using model chemistry: BLYP/3-21G

States and conformations

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