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	hartrees
Energy at 0K	-316.958657
Energy at 298.15K
HF Energy	-316.582033
Nuclear repulsion energy	212.131373

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'	3567	3407	129.78	397.19	0.31	0.48
2	A'	2288	2185	5.47	191.46	0.11	0.19
3	A'	2157	2060	484.95	7.83	0.25	0.40
4	A'	1330	1270	1.67	44.96	0.22	0.37
5	A'	841	803	476.03	9.14	0.66	0.79
6	A'	655	626	1.62	14.50	0.09	0.17
7	A'	620	592	14.04	4.42	0.67	0.80
8	A'	585	558	0.19	0.27	0.49	0.66
9	A'	451	431	33.03	1.54	0.41	0.58
10	A'	178	170	7.68	0.32	0.71	0.83
11	A'	135	129	9.08	7.85	0.73	0.84
12	A"	2283	2181	12.84	154.85	0.75	0.86
13	A"	1221	1166	0.92	7.49	0.75	0.86
14	A"	745	711	82.78	1.36	0.75	0.86
15	A"	628	600	2.79	0.66	0.75	0.86
16	A"	423	404	7.03	3.81	0.75	0.86
17	A"	391	373	0.46	0.15	0.75	0.86
18	A"	132	126	0.03	9.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.060	0.000
C2	-0.008	1.278	0.000
N3	0.134	2.474	0.000
C4	-0.008	-0.761	1.241
C5	-0.008	-0.761	-1.241
N6	-0.008	-1.331	2.256
N7	-0.008	-1.331	-2.256
H8	-0.644	3.127	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3383	2.5377	1.4253	1.4253	2.5897	2.5897	3.2498
C2	1.3383		1.2037	2.3871	2.3871	3.4496	3.4496	1.9550
N3	2.5377	1.2037		3.4673	3.4673	4.4256	4.4256	1.0157
C4	1.4253	2.3871	3.4673		2.4823	1.1644	3.5438	4.1302
C5	1.4253	2.3871	3.4673	2.4823		3.5438	1.1644	4.1302
N6	2.5897	3.4496	4.4256	1.1644	3.5438		4.5130	5.0366
N7	2.5897	3.4496	4.4256	3.5438	1.1644	4.5130		5.0366
H8	3.2498	1.9550	1.0157	4.1302	4.1302	5.0366	5.0366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.256	C1	C4	N6	179.866
C1	C5	N7	179.866	C2	C1	C4	119.448
C2	C1	C5	119.448	C2	N3	H8	123.268
C4	C1	C5	121.103

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

using model chemistry: B2PLYP/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	0.400
3	N	-0.434
4	C	0.213
5	C	0.213
6	N	-0.261
7	N	-0.261
8	H	0.328

	x	y	z	Total
	-1.300	5.230	0.000	5.389
CHELPG
AIM
ESP

	x	y	z
x	4.184	-0.034	-0.000
y	-0.034	12.031	-0.003
z	-0.000	-0.003	9.128

<r²>	210.171
(<r²>)^1/2	14.497

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

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

States and conformations

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