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	hartrees
Energy at 0K	-317.060391
Energy at 298.15K
HF Energy	-317.060391
Nuclear repulsion energy	212.186454

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'	3553	3364	153.76	382.26	0.31	0.48
2	A'	2435	2306	13.54	185.41	0.12	0.22
3	A'	2207	2090	634.65	11.06	0.26	0.41
4	A'	1377	1304	2.55	43.51	0.22	0.36
5	A'	824	780	482.08	11.76	0.73	0.85
6	A'	667	632	2.84	11.86	0.11	0.20
7	A'	634	601	23.62	6.62	0.70	0.82
8	A'	596	564	0.45	0.12	0.43	0.60
9	A'	446	422	45.92	1.63	0.51	0.68
10	A'	172	163	7.40	0.29	0.72	0.84
11	A'	134	127	8.30	9.18	0.73	0.84
12	A"	2428	2299	26.27	162.15	0.75	0.86
13	A"	1257	1191	1.65	7.77	0.75	0.86
14	A"	752	712	99.39	1.20	0.75	0.86
15	A"	634	600	3.61	1.43	0.75	0.86
16	A"	430	407	9.32	7.08	0.75	0.86
17	A"	394	373	0.58	0.23	0.75	0.86
18	A"	130	123	0.01	10.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.060	0.000
C2	-0.004	1.279	0.000
N3	0.120	2.475	0.000
C4	-0.004	-0.763	1.247
C5	-0.004	-0.763	-1.247
N6	-0.004	-1.328	2.257
N7	-0.004	-1.328	-2.257
H8	-0.677	3.111	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3391	2.5373	1.4317	1.4317	2.5886	2.5886	3.2409
C2	1.3391		1.2017	2.3933	2.3933	3.4482	3.4482	1.9508
N3	2.5373	1.2017		3.4720	3.4720	4.4234	4.4234	1.0199
C4	1.4317	2.3933	3.4720		2.4937	1.1569	3.5488	4.1249
C5	1.4317	2.3933	3.4720	2.4937		3.5488	1.1569	4.1249
N6	2.5886	3.4482	4.4234	1.1569	3.5488		4.5136	5.0244
N7	2.5886	3.4482	4.4234	3.5488	1.1569	4.5136		5.0244
H8	3.2409	1.9508	1.0199	4.1249	4.1249	5.0244	5.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.040	C1	C4	N6	179.757
C1	C5	N7	179.757	C2	C1	C4	119.439
C2	C1	C5	119.439	C2	N3	H8	122.622
C4	C1	C5	121.123

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

using model chemistry: M06-2X/6-31G*

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	-0.025
2	C	0.471
3	N	-0.635
4	C	0.335
5	C	0.335
6	N	-0.441
7	N	-0.441
8	H	0.402

	x	y	z	Total
	-1.507	5.205	0.000	5.419
CHELPG
AIM
ESP

	x	y	z
x	3.516	-0.052	0.000
y	-0.052	11.509	0.000
z	0.000	0.000	8.679

<r²>	210.253
(<r²>)^1/2	14.500

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

using model chemistry: M06-2X/6-31G*

States and conformations

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