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	hartrees
Energy at 0K	-315.366800
Energy at 298.15K
HF Energy	-315.366800
Nuclear repulsion energy	213.724172

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'	3753	3418	232.50	242.27	0.28	0.44
2	A'	2585	2354	30.26	251.94	0.08	0.15
3	A'	2267	2064	943.46	8.22	0.72	0.84
4	A'	1439	1310	0.34	45.12	0.18	0.31
5	A'	923	840	448.83	8.16	0.54	0.70
6	A'	691	629	1.94	16.35	0.05	0.10
7	A'	669	609	31.66	7.18	0.56	0.72
8	A'	644	586	0.37	0.10	0.54	0.70
9	A'	496	451	50.46	1.57	0.31	0.48
10	A'	187	170	10.36	0.28	0.71	0.83
11	A'	151	137	11.97	7.06	0.72	0.84
12	A"	2580	2349	55.30	147.81	0.75	0.86
13	A"	1314	1197	5.79	8.24	0.75	0.86
14	A"	798	727	89.82	0.13	0.75	0.86
15	A"	690	628	5.38	1.68	0.75	0.86
16	A"	463	422	8.69	3.86	0.75	0.86
17	A"	433	395	0.88	0.19	0.75	0.86
18	A"	149	136	0.27	7.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.055	0.000
C2	0.001	1.276	0.000
N3	0.098	2.460	0.000
C4	0.001	-0.762	1.249
C5	0.001	-0.762	-1.249
N6	0.001	-1.317	2.241
N7	0.001	-1.317	-2.241
H8	-0.720	3.046	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3310	2.5167	1.4355	1.4355	2.5723	2.5723	3.1839
C2	1.3310		1.1879	2.3907	2.3907	3.4276	3.4276	1.9115
N3	2.5167	1.1879		3.4574	3.4574	4.3932	4.3932	1.0067
C4	1.4355	2.3907	3.4574		2.4980	1.1368	3.5341	4.0727
C5	1.4355	2.3907	3.4574	2.4980		3.5341	1.1368	4.0727
N6	2.5723	3.4276	4.3932	1.1368	3.5341		4.4825	4.9582
N7	2.5723	3.4276	4.3932	3.5341	1.1368	4.4825		4.9582
H8	3.1839	1.9115	1.0067	4.0727	4.0727	4.9582	4.9582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.317	C1	C4	N6	179.681
C1	C5	N7	179.681	C2	C1	C4	119.532
C2	C1	C5	119.532	C2	N3	H8	120.935
C4	C1	C5	120.937

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

using model chemistry: HF/aug-cc-pVDZ

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	2.305
2	C	-0.388
3	N	-0.196
4	C	-0.652
5	C	-0.652
6	N	-0.271
7	N	-0.271
8	H	0.125

	x	y	z	Total
	-1.455	5.387	0.000	5.580
CHELPG
AIM
ESP

<r²>	209.335
(<r²>)^1/2	14.468

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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