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	hartrees
Energy at 0K	-315.316396
Energy at 298.15K
HF Energy	-315.316396
Nuclear repulsion energy	212.654313

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'	3614	3614	274.03	326.92	0.31	0.48
2	A'	2385	2385	6.81	140.91	0.13	0.22
3	A'	2263	2263	555.78	10.76	0.57	0.72
4	A'	1364	1364	0.22	41.25	0.26	0.41
5	A'	794	794	51.13	14.76	0.69	0.82
6	A'	676	676	35.55	14.13	0.08	0.16
7	A'	657	657	492.80	7.93	0.52	0.69
8	A'	633	633	0.61	0.31	0.19	0.32
9	A'	516	516	136.13	2.75	0.64	0.78
10	A'	186	186	3.19	0.52	0.75	0.86
11	A'	154	154	6.14	8.71	0.73	0.84
12	A"	2377	2377	24.50	131.29	0.75	0.86
13	A"	1238	1238	0.11	5.40	0.75	0.86
14	A"	781	781	116.64	0.25	0.75	0.86
15	A"	675	675	13.00	1.24	0.75	0.86
16	A"	514	514	12.96	6.32	0.75	0.86
17	A"	462	462	1.86	0.14	0.75	0.86
18	A"	150	150	0.52	10.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-0.058	0.000
C2	0.002	1.281	0.000
N3	0.076	2.470	0.000
C4	0.002	-0.760	1.233
C5	0.002	-0.760	-1.233
N6	0.002	-1.338	2.243
N7	0.002	-1.338	-2.243
H8	-0.600	3.227	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3388	2.5284	1.4196	1.4196	2.5822	2.5822	3.3397
C2	1.3388		1.1908	2.3852	2.3852	3.4478	3.4478	2.0372
N3	2.5284	1.1908		3.4584	3.4584	4.4193	4.4193	1.0153
C4	1.4196	2.3852	3.4584		2.4669	1.1626	3.5237	4.2173
C5	1.4196	2.3852	3.4584	2.4669		3.5237	1.1626	4.2173
N6	2.5822	3.4478	4.4193	1.1626	3.5237		4.4852	5.1216
N7	2.5822	3.4478	4.4193	3.5237	1.1626	4.4852		5.1216
H8	3.3397	2.0372	1.0153	4.2173	4.2173	5.1216	5.1216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.439	C1	C4	N6	179.902
C1	C5	N7	179.902	C2	C1	C4	119.673
C2	C1	C5	119.673	C2	N3	H8	134.708
C4	C1	C5	120.654

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

using model chemistry: wB97X-D/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	-0.021
2	C	0.620
3	N	-0.759
4	C	0.352
5	C	0.352
6	N	-0.463
7	N	-0.463
8	H	0.383

	x	y	z	Total
	-1.516	6.008	0.000	6.197
CHELPG
AIM
ESP

	x	y	z
x	2.609	-0.025	0.000
y	-0.025	10.718	0.000
z	0.000	0.000	7.745

<r²>	209.381
(<r²>)^1/2	14.470

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

using model chemistry: wB97X-D/3-21G

States and conformations

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