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	hartrees
Energy at 0K	-316.826174
Energy at 298.15K
HF Energy	-316.826174
Nuclear repulsion energy	212.177453

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'	3591	3430	149.77	384.32	0.31	0.47
2	A'	2381	2275	11.41	277.70	0.10	0.18
3	A'	2194	2096	625.87	10.12	0.32	0.48
4	A'	1362	1301	2.92	48.03	0.18	0.30
5	A'	817	780	463.56	8.71	0.69	0.82
6	A'	666	636	3.87	16.68	0.07	0.12
7	A'	619	591	12.42	5.41	0.64	0.78
8	A'	590	563	0.70	0.18	0.33	0.49
9	A'	442	422	32.10	1.38	0.20	0.33
10	A'	175	167	6.77	0.15	0.60	0.75
11	A'	134	128	8.71	10.19	0.73	0.84
12	A"	2371	2265	35.39	205.34	0.75	0.86
13	A"	1249	1194	1.28	11.36	0.75	0.86
14	A"	737	704	95.75	0.45	0.75	0.86
15	A"	629	601	3.51	1.08	0.75	0.86
16	A"	423	404	9.15	5.71	0.75	0.86
17	A"	389	371	0.37	0.39	0.75	0.86
18	A"	130	125	0.00	10.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.061	0.000
C2	-0.008	1.281	0.000
N3	0.134	2.474	0.000
C4	-0.008	-0.762	1.242
C5	-0.008	-0.762	-1.242
N6	-0.008	-1.330	2.255
N7	-0.008	-1.330	-2.255
H8	-0.642	3.131	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3419	2.5394	1.4259	1.4259	2.5875	2.5875	3.2549
C2	1.3419		1.2019	2.3906	2.3906	3.4499	3.4499	1.9562
N3	2.5394	1.2019		3.4692	3.4692	4.4248	4.4248	1.0170
C4	1.4259	2.3906	3.4692		2.4836	1.1616	3.5426	4.1355
C5	1.4259	2.3906	3.4692	2.4836		3.5426	1.1616	4.1355
N6	2.5875	3.4499	4.4248	1.1616	3.5426		4.5098	5.0391
N7	2.5875	3.4499	4.4248	3.5426	1.1616	4.5098		5.0391
H8	3.2549	1.9562	1.0170	4.1355	4.1355	5.0391	5.0391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.199	C1	C4	N6	179.850
C1	C5	N7	179.850	C2	C1	C4	119.438
C2	C1	C5	119.438	C2	N3	H8	123.450
C4	C1	C5	121.123

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

using model chemistry: PBE1PBE/6-31+G**

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	0.626
2	C	0.117
3	N	-0.475
4	C	0.131
5	C	0.131
6	N	-0.439
7	N	-0.439
8	H	0.350

	x	y	z	Total
	-1.431	5.428	0.000	5.614
CHELPG
AIM
ESP

	x	y	z
x	4.808	0.104	0.000
y	0.104	12.938	0.000
z	0.000	0.000	10.220

<r²>	210.814
(<r²>)^1/2	14.519

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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