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	hartrees
Energy at 0K	-315.230202
Energy at 298.15K
HF Energy	-315.230202
Nuclear repulsion energy	211.024835

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'	3394	3394	89.32	590.23	0.32	0.49
2	A'	2255	2255	0.45	156.67	0.13	0.23
3	A'	2165	2165	378.14	10.41	0.34	0.51
4	A'	1293	1293	2.17	37.57	0.25	0.40
5	A'	785	785	477.71	19.51	0.56	0.72
6	A'	735	735	97.46	3.06	0.64	0.78
7	A'	649	649	1.28	14.23	0.11	0.20
8	A'	608	608	0.31	0.17	0.05	0.09
9	A'	493	493	31.74	0.63	0.70	0.82
10	A'	180	180	2.93	0.40	0.73	0.85
11	A'	146	146	5.45	9.24	0.73	0.84
12	A"	2240	2240	16.25	147.03	0.75	0.86
13	A"	1175	1175	0.20	3.81	0.75	0.86
14	A"	737	737	101.89	1.47	0.75	0.86
15	A"	646	646	6.57	0.61	0.75	0.86
16	A"	490	490	13.88	5.32	0.75	0.86
17	A"	441	441	1.04	0.15	0.75	0.86
18	A"	142	142	0.40	10.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.056	0.000
C2	-0.001	1.293	0.000
N3	0.098	2.495	0.000
C4	-0.001	-0.762	1.236
C5	-0.001	-0.762	-1.236
N6	-0.001	-1.355	2.253
N7	-0.001	-1.355	-2.253
H8	-0.635	3.215	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3488	2.5525	1.4231	1.4231	2.6008	2.6008	3.3319
C2	1.3488		1.2059	2.3976	2.3976	3.4766	3.4766	2.0241
N3	2.5525	1.2059		3.4844	3.4844	4.4615	4.4615	1.0280
C4	1.4231	2.3976	3.4844		2.4715	1.1777	3.5390	4.2125
C5	1.4231	2.3976	3.4844	2.4715		3.5390	1.1777	4.2125
N6	2.6008	3.4766	4.4615	1.1777	3.5390		4.5065	5.1345
N7	2.6008	3.4766	4.4615	3.5390	1.1777	4.5065		5.1345
H8	3.3319	2.0241	1.0280	4.2125	4.2125	5.1345	5.1345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.274	C1	C4	N6	179.500
C1	C5	N7	179.500	C2	C1	C4	119.734
C2	C1	C5	119.734	C2	N3	H8	129.767
C4	C1	C5	120.532

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

using model chemistry: B97D3/3-21G*

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	-0.022
2	C	0.598
3	N	-0.723
4	C	0.375
5	C	0.375
6	N	-0.477
7	N	-0.477
8	H	0.351

	x	y	z	Total
	-1.478	5.551	0.000	5.745
CHELPG
AIM
ESP

	x	y	z
x	2.755	-0.100	0.000
y	-0.100	11.402	0.000
z	0.000	0.000	8.432

<r²>	211.795
(<r²>)^1/2	14.553

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

using model chemistry: B97D3/3-21G*

States and conformations

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