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	hartrees
Energy at 0K	-317.022039
Energy at 298.15K
HF Energy	-317.022039
Nuclear repulsion energy	209.161831

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'	3439	3413	63.14	650.56	0.32	0.49
2	A'	2200	2184	2.11	202.91	0.13	0.22
3	A'	2101	2085	409.12	14.18	0.27	0.42
4	A'	1273	1263	4.95	42.57	0.23	0.38
5	A'	773	767	570.27	15.87	0.58	0.73
6	A'	638	633	1.89	17.07	0.10	0.19
7	A'	629	624	3.27	7.00	0.75	0.86
8	A'	571	567	0.47	0.05	0.48	0.65
9	A'	397	394	13.77	0.76	0.43	0.60
10	A'	173	172	4.98	0.15	0.66	0.80
11	A'	133	132	6.33	11.35	0.73	0.85
12	A"	2185	2168	24.71	191.64	0.75	0.86
13	A"	1166	1157	1.56	4.86	0.75	0.86
14	A"	726	721	115.44	2.07	0.75	0.86
15	A"	606	602	2.20	0.48	0.75	0.86
16	A"	393	390	8.66	6.80	0.75	0.86
17	A"	359	356	0.27	0.32	0.75	0.86
18	A"	130	129	0.15	13.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.056	0.000
C2	-0.014	1.305	0.000
N3	0.151	2.514	0.000
C4	-0.014	-0.768	1.246
C5	-0.014	-0.768	-1.246
N6	-0.014	-1.367	2.273
N7	-0.014	-1.367	-2.273
H8	-0.540	3.273	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3609	2.5751	1.4353	1.4353	2.6237	2.6237	3.3706
C2	1.3609		1.2201	2.4185	2.4185	3.5077	3.5077	2.0376
N3	2.5751	1.2201		3.5142	3.5142	4.5004	4.5004	1.0265
C4	1.4353	2.4185	3.5142		2.4926	1.1884	3.5695	4.2615
C5	1.4353	2.4185	3.5142	2.4926		3.5695	1.1884	4.2615
N6	2.6237	3.5077	4.5004	1.1884	3.5695		4.5451	5.1938
N7	2.6237	3.5077	4.5004	3.5695	1.1884	4.5451		5.1938
H8	3.3706	2.0376	1.0265	4.2615	4.2615	5.1938	5.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.266	C1	C4	N6	179.446
C1	C5	N7	179.446	C2	C1	C4	119.733
C2	C1	C5	119.733	C2	N3	H8	129.983
C4	C1	C5	120.534

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

using model chemistry: BLYP/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	0.099
2	C	0.277
3	N	-0.423
4	C	0.066
5	C	0.066
6	N	-0.211
7	N	-0.211
8	H	0.338

	x	y	z	Total
	-1.428	5.616	0.000	5.794
CHELPG
AIM
ESP

	x	y	z
x	3.221	0.085	0.000
y	0.085	12.544	0.000
z	0.000	0.000	9.344

<r²>	215.566
(<r²>)^1/2	14.682

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

using model chemistry: BLYP/6-31G

States and conformations

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