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	hartrees
Energy at 0K	-317.139861
Energy at 298.15K
HF Energy	-317.139861
Nuclear repulsion energy	213.105561

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'	3592	3436	155.35	334.10	0.31	0.48
2	A'	2393	2288	13.27	201.92	0.11	0.21
3	A'	2189	2094	648.06	7.41	0.40	0.57
4	A'	1361	1302	2.24	43.56	0.22	0.36
5	A'	831	795	459.12	7.99	0.75	0.86
6	A'	662	633	2.70	12.62	0.10	0.19
7	A'	631	604	23.47	6.64	0.68	0.81
8	A'	599	573	0.50	0.08	0.58	0.73
9	A'	455	436	41.39	1.31	0.45	0.62
10	A'	176	168	6.68	0.26	0.72	0.84
11	A'	138	132	8.87	8.88	0.73	0.84
12	A"	2386	2282	29.00	162.71	0.75	0.86
13	A"	1243	1189	1.42	8.09	0.75	0.86
14	A"	749	716	91.67	0.66	0.75	0.86
15	A"	642	614	4.47	1.28	0.75	0.86
16	A"	431	412	8.52	6.25	0.75	0.86
17	A"	400	382	0.57	0.27	0.75	0.86
18	A"	135	129	0.00	9.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.059	0.000
C2	-0.004	1.275	0.000
N3	0.118	2.464	0.000
C4	-0.004	-0.761	1.242
C5	-0.004	-0.761	-1.242
N6	-0.004	-1.322	2.247
N7	-0.004	-1.322	-2.247
H8	-0.676	3.097	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3346	2.5267	1.4262	1.4262	2.5773	2.5773	3.2275
C2	1.3346		1.1954	2.3849	2.3849	3.4342	3.4342	1.9420
N3	2.5267	1.1954		3.4582	3.4582	4.4045	4.4045	1.0151
C4	1.4262	2.3849	3.4582		2.4833	1.1511	3.5333	4.1085
C5	1.4262	2.3849	3.4582	2.4833		3.5333	1.1511	4.1085
N6	2.5773	3.4342	4.4045	1.1511	3.5333		4.4936	5.0030
N7	2.5773	3.4342	4.4045	3.5333	1.1511	4.4936		5.0030
H8	3.2275	1.9420	1.0151	4.1085	4.1085	5.0030	5.0030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.144	C1	C4	N6	179.701
C1	C5	N7	179.701	C2	C1	C4	119.468
C2	C1	C5	119.468	C2	N3	H8	122.725
C4	C1	C5	121.064

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

using model chemistry: wB97X-D/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	-0.026
2	C	0.338
3	N	-0.366
4	C	0.111
5	C	0.111
6	N	-0.218
7	N	-0.218
8	H	0.268

	x	y	z	Total
	-1.439	5.358	0.000	5.548
CHELPG
AIM
ESP

	x	y	z
x	3.947	-0.028	0.000
y	-0.028	11.749	0.000
z	0.000	0.000	9.029

<r²>	208.993
(<r²>)^1/2	14.457

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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