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	hartrees
Energy at 0K	-316.987055
Energy at 298.15K
HF Energy	-316.987055
Nuclear repulsion energy	210.494665

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'	3721	3721	267.50	317.74	0.31	0.47
2	A'	2317	2317	15.67	241.11	0.10	0.17
3	A'	2209	2209	700.77	14.35	0.43	0.60
4	A'	1350	1350	1.42	49.69	0.23	0.37
5	A'	664	664	47.90	20.70	0.45	0.63
6	A'	657	657	5.22	13.96	0.17	0.30
7	A'	608	608	49.88	0.96	0.47	0.64
8	A'	593	593	560.13	7.71	0.40	0.58
9	A'	454	454	74.50	1.09	0.73	0.85
10	A'	183	183	3.46	0.35	0.75	0.86
11	A'	140	140	6.11	11.34	0.73	0.85
12	A"	2315	2315	47.06	203.28	0.75	0.86
13	A"	1245	1245	2.72	7.71	0.75	0.86
14	A"	778	778	134.89	0.29	0.75	0.86
15	A"	642	642	5.90	1.19	0.75	0.86
16	A"	439	439	7.95	7.59	0.75	0.86
17	A"	406	406	0.48	0.32	0.75	0.86
18	A"	136	136	0.36	12.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.058	0.000
C2	-0.010	1.293	0.000
N3	0.123	2.492	0.000
C4	-0.010	-0.767	1.244
C5	-0.010	-0.767	-1.244
N6	-0.010	-1.353	2.266
N7	-0.010	-1.353	-2.266
H8	-0.501	3.289	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3514	2.5535	1.4320	1.4320	2.6094	2.6094	3.3826
C2	1.3514		1.2060	2.4070	2.4070	3.4834	3.4834	2.0550
N3	2.5535	1.2060		3.4912	3.4912	4.4645	4.4645	1.0122
C4	1.4320	2.4070	3.4912		2.4882	1.1773	3.5581	4.2708
C5	1.4320	2.4070	3.4912	2.4882		3.5581	1.1773	4.2708
N6	2.6094	3.4834	4.4645	1.1773	3.5581		4.5312	5.1881
N7	2.6094	3.4834	4.4645	3.5581	1.1773	4.5312		5.1881
H8	3.3826	2.0550	1.0122	4.2708	4.2708	5.1881	5.1881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.674	C1	C4	N6	179.873
C1	C5	N7	179.873	C2	C1	C4	119.687
C2	C1	C5	119.687	C2	N3	H8	135.585
C4	C1	C5	120.626

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

using model chemistry: wB97X-D/SDD

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	0.154
2	C	0.110
3	N	-0.254
4	C	-0.187
5	C	-0.187
6	N	-0.002
7	N	-0.002
8	H	0.366

	x	y	z	Total
	-1.444	6.216	0.000	6.381
CHELPG
AIM
ESP

	x	y	z
x	3.531	0.233	0.000
y	0.233	12.321	0.000
z	0.000	0.000	9.068

<r²>	213.784
(<r²>)^1/2	14.621

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

using model chemistry: wB97X-D/SDD

States and conformations

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