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	hartrees
Energy at 0K	-51.330481
Energy at 298.15K
HF Energy	-51.330481
Nuclear repulsion energy	101.433645

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'	3845	3509	378.33	260.10	0.31	0.47
2	A'	2472	2256	33.92	229.94	0.09	0.16
3	A'	2252	2055	981.92	16.36	0.73	0.84
4	A'	1406	1283	0.80	50.47	0.23	0.37
5	A'	730	666	41.09	24.90	0.67	0.80
6	A'	684	624	0.98	14.96	0.08	0.15
7	A'	653	596	4.83	2.80	0.21	0.35
8	A'	591	539	645.85	13.28	0.37	0.54
9	A'	490	447	275.43	4.48	0.61	0.76
10	A'	198	181	6.25	0.45	0.75	0.86
11	A'	156	142	6.59	11.06	0.73	0.84
12	A"	2471	2255	71.99	168.32	0.75	0.86
13	A"	1306	1192	9.50	6.83	0.75	0.86
14	A"	844	770	166.95	0.05	0.75	0.86
15	A"	695	634	5.61	2.15	0.75	0.86
16	A"	477	435	9.76	9.44	0.75	0.86
17	A"	446	407	0.84	0.36	0.75	0.86
18	A"	152	139	0.10	11.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.056	0.000
C2	-0.005	1.292	0.000
N3	0.103	2.478	0.000
C4	-0.005	-0.769	1.248
C5	-0.005	-0.769	-1.248
N6	-0.005	-1.342	2.252
N7	-0.005	-1.342	-2.252
H8	-0.520	3.258	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3475	2.5356	1.4375	1.4375	2.5933	2.5933	3.3532
C2	1.3475		1.1907	2.4093	2.4093	3.4652	3.4652	2.0321
N3	2.5356	1.1907		3.4799	3.4799	4.4352	4.4352	0.9983
C4	1.4375	2.4093	3.4799		2.4960	1.1558	3.5464	4.2470
C5	1.4375	2.4093	3.4799	2.4960		3.5464	1.1558	4.2470
N6	2.5933	3.4652	4.4352	1.1558	3.5464		4.5037	5.1471
N7	2.5933	3.4652	4.4352	3.5464	1.1558	4.5037		5.1471
H8	3.3532	2.0321	0.9983	4.2470	4.2470	5.1471	5.1471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.769	C1	C4	N6	179.963
C1	C5	N7	179.963	C2	C1	C4	119.751
C2	C1	C5	119.751	C2	N3	H8	136.174
C4	C1	C5	120.497

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

using model chemistry: HF/CEP-121G

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	0.217
2	C	-0.144
3	N	-0.017
4	C	-0.418
5	C	-0.418
6	N	0.195
7	N	0.195
8	H	0.391

	x	y	z	Total
	-1.605	6.435	0.000	6.632
CHELPG
AIM
ESP

	x	y	z
x	3.677	0.124	0.000
y	0.124	11.979	0.000
z	0.000	0.000	8.627

<r²>	161.163
(<r²>)^1/2	12.695

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

using model chemistry: HF/CEP-121G

States and conformations

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