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	hartrees
Energy at 0K	-317.114479
Energy at 298.15K
HF Energy	-317.114479
Nuclear repulsion energy	209.990521

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'	3370	3342	36.80	595.97	0.32	0.48
2	A'	2251	2232	3.10	207.22	0.13	0.23
3	A'	2084	2068	413.16	9.94	0.25	0.40
4	A'	1283	1273	7.01	40.15	0.21	0.35
5	A'	878	871	432.46	13.36	0.71	0.83
6	A'	638	632	1.54	15.55	0.10	0.19
7	A'	594	590	7.08	5.24	0.72	0.84
8	A'	565	560	0.27	0.16	0.47	0.64
9	A'	407	404	19.48	1.15	0.35	0.51
10	A'	171	169	6.95	0.21	0.65	0.79
11	A'	129	128	7.53	10.00	0.73	0.84
12	A"	2235	2217	16.62	184.45	0.75	0.86
13	A"	1173	1164	1.52	6.44	0.75	0.86
14	A"	711	705	85.64	2.84	0.75	0.86
15	A"	599	594	1.55	0.64	0.75	0.86
16	A"	402	399	8.12	5.96	0.75	0.86
17	A"	366	363	0.22	0.31	0.75	0.86
18	A"	126	125	0.00	11.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.060	0.000
C2	-0.011	1.296	0.000
N3	0.152	2.504	0.000
C4	-0.011	-0.768	1.250
C5	-0.011	-0.768	-1.250
N6	-0.011	-1.349	2.273
N7	-0.011	-1.349	-2.273
H8	-0.643	3.159	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3552	2.5684	1.4365	1.4365	2.6131	2.6131	3.2799
C2	1.3552		1.2191	2.4122	2.4122	3.4872	3.4872	1.9676
N3	2.5684	1.2191		3.5057	3.5057	4.4763	4.4763	1.0308
C4	1.4365	2.4122	3.5057		2.4999	1.1766	3.5704	4.1687
C5	1.4365	2.4122	3.5057	2.4999		3.5704	1.1766	4.1687
N6	2.6131	3.4872	4.4763	1.1766	3.5704		4.5454	5.0880
N7	2.6131	3.4872	4.4763	3.5704	1.1766	4.5454		5.0880
H8	3.2799	1.9676	1.0308	4.1687	4.1687	5.0880	5.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.289	C1	C4	N6	179.899
C1	C5	N7	179.899	C2	C1	C4	119.528
C2	C1	C5	119.528	C2	N3	H8	121.754
C4	C1	C5	120.945

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	0.043
2	C	0.439
3	N	-0.590
4	C	0.330
5	C	0.330
6	N	-0.453
7	N	-0.453
8	H	0.355

	x	y	z	Total
	-1.367	5.048	0.000	5.230
CHELPG
AIM
ESP

	x	y	z
x	3.619	-0.052	0.000
y	-0.052	12.348	0.000
z	0.000	0.000	9.449

<r²>	213.731
(<r²>)^1/2	14.620

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)