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	hartrees
Energy at 0K	-316.885294
Energy at 298.15K
HF Energy	-316.885294
Nuclear repulsion energy	213.102679

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'	3581	3432	107.31	409.54	0.32	0.48
2	A'	2381	2282	9.84	215.24	0.12	0.21
3	A'	2195	2104	585.20	7.93	0.35	0.52
4	A'	1358	1302	3.45	41.75	0.21	0.35
5	A'	851	815	489.92	8.07	0.75	0.86
6	A'	666	638	2.98	13.96	0.10	0.18
7	A'	631	605	16.07	5.61	0.69	0.81
8	A'	599	574	0.49	0.12	0.41	0.58
9	A'	455	436	35.18	1.15	0.42	0.59
10	A'	177	169	6.39	0.24	0.72	0.83
11	A'	137	131	8.42	9.04	0.73	0.84
12	A"	2371	2273	28.47	173.84	0.75	0.86
13	A"	1249	1197	1.08	7.66	0.75	0.86
14	A"	748	716	98.63	0.84	0.75	0.86
15	A"	639	613	3.67	1.09	0.75	0.86
16	A"	431	413	9.35	5.71	0.75	0.86
17	A"	401	384	0.46	0.27	0.75	0.86
18	A"	133	128	0.00	10.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.061	0.000
C2	-0.007	1.276	0.000
N3	0.128	2.464	0.000
C4	-0.007	-0.760	1.238
C5	-0.007	-0.760	-1.238
N6	-0.007	-1.325	2.244
N7	-0.007	-1.325	-2.244
H8	-0.648	3.118	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3369	2.5288	1.4217	1.4217	2.5757	2.5757	3.2433
C2	1.3369		1.1959	2.3827	2.3827	3.4354	3.4354	1.9509
N3	2.5288	1.1959		3.4562	3.4562	4.4061	4.4061	1.0151
C4	1.4217	2.3827	3.4562		2.4760	1.1541	3.5278	4.1212
C5	1.4217	2.3827	3.4562	2.4760		3.5278	1.1541	4.1212
N6	2.5757	3.4354	4.4061	1.1541	3.5278		4.4884	5.0191
N7	2.5757	3.4354	4.4061	3.5278	1.1541	4.4884		5.0191
H8	3.2433	1.9509	1.0151	4.1212	4.1212	5.0191	5.0191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.544	C1	C4	N6	179.881
C1	C5	N7	179.881	C2	C1	C4	119.446
C2	C1	C5	119.446	C2	N3	H8	123.656
C4	C1	C5	121.108

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

using model chemistry: PBE1PBE/6-311G*

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	-0.013
2	C	0.426
3	N	-0.555
4	C	0.132
5	C	0.132
6	N	-0.248
7	N	-0.248
8	H	0.374

	x	y	z	Total
	-1.452	5.382	0.000	5.575
CHELPG
AIM
ESP

	x	y	z
x	3.917	-0.003	0.000
y	-0.003	11.878	0.000
z	0.000	0.000	9.174

<r²>	208.839
(<r²>)^1/2	14.451

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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