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	hartrees
Energy at 0K	-315.446781
Energy at 298.15K
HF Energy	-315.446781
Nuclear repulsion energy	214.987912

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'	3766	3413	254.47	240.08	0.29	0.46
2	A'	2590	2348	27.24	215.11	0.10	0.17
3	A'	2271	2059	963.31	9.00	0.73	0.84
4	A'	1437	1303	0.24	44.41	0.19	0.32
5	A'	875	793	480.57	6.13	0.75	0.86
6	A'	692	627	0.96	12.01	0.08	0.14
7	A'	682	618	48.96	8.32	0.45	0.62
8	A'	650	590	0.35	0.32	0.12	0.21
9	A'	504	457	66.39	1.28	0.44	0.61
10	A'	190	172	9.90	0.28	0.72	0.84
11	A'	153	139	11.76	7.69	0.72	0.84
12	A"	2583	2341	55.23	140.26	0.75	0.86
13	A"	1308	1186	4.15	7.49	0.75	0.86
14	A"	807	732	93.72	0.06	0.75	0.86
15	A"	696	631	6.38	2.00	0.75	0.86
16	A"	475	430	8.93	5.22	0.75	0.86
17	A"	444	402	1.07	0.29	0.75	0.86
18	A"	151	137	0.19	8.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.055	0.000
C2	0.001	1.269	0.000
N3	0.093	2.443	0.000
C4	0.001	-0.760	1.245
C5	0.001	-0.760	-1.245
N6	0.001	-1.308	2.229
N7	0.001	-1.308	-2.229
H8	-0.700	3.053	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3246	2.4999	1.4305	1.4305	2.5574	2.5574	3.1865
C2	1.3246		1.1771	2.3808	2.3808	3.4081	3.4081	1.9166
N3	2.4999	1.1771		3.4376	3.4376	4.3647	4.3647	1.0008
C4	1.4305	2.3808	3.4376		2.4897	1.1269	3.5172	4.0721
C5	1.4305	2.3808	3.4376	2.4897		3.5172	1.1269	4.0721
N6	2.5574	3.4081	4.3647	1.1269	3.5172		4.4587	4.9482
N7	2.5574	3.4081	4.3647	3.5172	1.1269	4.4587		4.9482
H8	3.1865	1.9166	1.0008	4.0721	4.0721	4.9482	4.9482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.505	C1	C4	N6	179.596
C1	C5	N7	179.596	C2	C1	C4	119.518
C2	C1	C5	119.518	C2	N3	H8	123.083
C4	C1	C5	120.963

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

using model chemistry: HF/Def2TZVPP

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	0.405
2	C	0.182
3	N	-0.261
4	C	-0.187
5	C	-0.187
6	N	-0.100
7	N	-0.100
8	H	0.248

	x	y	z	Total
	-1.453	5.512	0.000	5.700
CHELPG
AIM
ESP

	x	y	z
x	4.846	-0.054	0.000
y	-0.054	11.762	0.000
z	0.000	0.000	9.148

<r²>	207.151
(<r²>)^1/2	14.393

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

using model chemistry: HF/Def2TZVPP

States and conformations

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