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	hartrees
Energy at 0K	-316.976590
Energy at 298.15K
HF Energy	-316.582376
Nuclear repulsion energy	212.377477

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'	3574	3574	132.66	395.68	0.31	0.48
2	A'	2295	2295	5.73	191.48	0.11	0.19
3	A'	2165	2165	489.89	7.62	0.25	0.40
4	A'	1333	1333	1.45	44.87	0.23	0.37
5	A'	835	835	475.89	8.93	0.66	0.80
6	A'	657	657	1.38	14.37	0.09	0.17
7	A'	648	648	17.29	4.35	0.66	0.79
8	A'	587	587	0.17	0.25	0.50	0.67
9	A'	462	462	35.53	1.50	0.41	0.58
10	A'	181	181	7.66	0.33	0.72	0.83
11	A'	137	137	9.11	7.83	0.73	0.84
12	A"	2290	2290	13.41	154.77	0.75	0.86
13	A"	1225	1225	0.83	7.42	0.75	0.86
14	A"	746	746	82.31	1.27	0.75	0.86
15	A"	631	631	2.97	0.67	0.75	0.86
16	A"	440	440	7.47	3.82	0.75	0.86
17	A"	400	400	0.57	0.15	0.75	0.86
18	A"	134	134	0.02	9.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.277	0.000
N3	0.127	2.472	0.000
C4	-0.006	-0.760	1.240
C5	-0.006	-0.760	-1.240
N6	-0.006	-1.329	2.254
N7	-0.006	-1.329	-2.254
H8	-0.652	3.123	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3370	2.5351	1.4234	1.4234	2.5866	2.5866	3.2478
C2	1.3370		1.2020	2.3843	2.3843	3.4456	3.4456	1.9556
N3	2.5351	1.2020		3.4635	3.4635	4.4208	4.4208	1.0151
C4	1.4234	2.3843	3.4635		2.4791	1.1632	3.5394	4.1266
C5	1.4234	2.3843	3.4635	2.4791		3.5394	1.1632	4.1266
N6	2.5866	3.4456	4.4208	1.1632	3.5394		4.5075	5.0318
N7	2.5866	3.4456	4.4208	3.5394	1.1632	4.5075		5.0318
H8	3.2478	1.9556	1.0151	4.1266	4.1266	5.0318	5.0318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.644	C1	C4	N6	179.873
C1	C5	N7	179.873	C2	C1	C4	119.445
C2	C1	C5	119.445	C2	N3	H8	123.571
C4	C1	C5	121.110

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-0.199
2	C	0.401
3	N	-0.435
4	C	0.212
5	C	0.212
6	N	-0.260
7	N	-0.260
8	H	0.328

	x	y	z	Total
	-1.303	5.241	0.000	5.400
CHELPG
AIM
ESP

	x	y	z
x	4.177	-0.047	-0.000
y	-0.047	12.003	-0.003
z	-0.000	-0.003	9.107

<r²>	209.738
(<r²>)^1/2	14.482

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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