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	hartrees
Energy at 0K	-313.073949
Energy at 298.15K
HF Energy	-313.073949
Nuclear repulsion energy	206.467950

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'	3472	3098	26.46	357.85	0.32	0.49
2	A'	2349	2097	4.17	123.28	0.11	0.20
3	A'	2158	1925	166.29	8.01	0.16	0.28
4	A'	1323	1181	0.47	33.29	0.22	0.36
5	A'	987	881	364.82	23.09	0.67	0.80
6	A'	653	583	0.26	8.46	0.09	0.17
7	A'	604	539	6.99	6.68	0.71	0.83
8	A'	585	522	0.07	0.06	0.64	0.78
9	A'	397	355	13.13	1.71	0.39	0.56
10	A'	175	156	5.69	0.37	0.67	0.81
11	A'	132	118	4.55	5.91	0.72	0.84
12	A"	2336	2084	13.68	108.95	0.75	0.86
13	A"	1196	1067	0.58	6.13	0.75	0.86
14	A"	766	684	69.67	6.58	0.75	0.86
15	A"	611	545	0.04	0.32	0.75	0.86
16	A"	388	346	6.04	2.61	0.75	0.86
17	A"	374	334	0.93	1.17	0.75	0.86
18	A"	128	114	0.02	8.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	-0.042	0.000
C2	-0.022	1.315	0.000
N3	0.215	2.548	0.000
C4	-0.022	-0.775	1.264
C5	-0.022	-0.775	-1.264
N6	-0.022	-1.382	2.301
N7	-0.022	-1.382	-2.301
H8	-0.649	3.185	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3568	2.6013	1.4614	1.4614	2.6626	2.6626	3.2870
C2	1.3568		1.2562	2.4426	2.4426	3.5450	3.5450	1.9720
N3	2.6013	1.2562		3.5638	3.5638	4.5606	4.5606	1.0728
C4	1.4614	2.4426	3.5638		2.5283	1.2013	3.6162	4.2037
C5	1.4614	2.4426	3.5638	2.5283		3.6162	1.2013	4.2037
N6	2.6626	3.5450	4.5606	1.2013	3.6162		4.6016	5.1519
N7	2.6626	3.5450	4.5606	3.6162	1.2013	4.6016		5.1519
H8	3.2870	1.9720	1.0728	4.2037	4.2037	5.1519	5.1519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.117	C1	C4	N6	179.766
C1	C5	N7	179.766	C2	C1	C4	120.113
C2	C1	C5	120.113	C2	N3	H8	115.495
C4	C1	C5	119.774

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

using model chemistry: B3LYP/STO-3G

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	-0.042
2	C	0.183
3	N	-0.230
4	C	0.081
5	C	0.081
6	N	-0.156
7	N	-0.156
8	H	0.241

	x	y	z	Total
	-1.420	4.202	0.000	4.436
CHELPG
AIM
ESP

	x	y	z
x	1.497	-0.147	0.000
y	-0.147	9.018	0.000
z	0.000	0.000	5.794

<r²>	217.850
(<r²>)^1/2	14.760

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

using model chemistry: B3LYP/STO-3G

States and conformations

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