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	hartrees
Energy at 0K	-316.839254
Energy at 298.15K
HF Energy	-316.839254
Nuclear repulsion energy	211.977302

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'	3537	3401	124.98	441.40	0.31	0.47
2	A'	2383	2291	10.85	202.69	0.11	0.20
3	A'	2194	2110	550.31	7.13	0.34	0.51
4	A'	1363	1310	4.63	39.44	0.22	0.36
5	A'	863	830	410.15	8.46	0.72	0.84
6	A'	669	643	2.77	14.23	0.10	0.18
7	A'	616	592	14.12	5.55	0.69	0.81
8	A'	593	570	0.55	0.23	0.36	0.53
9	A'	444	427	32.87	1.36	0.37	0.54
10	A'	174	167	5.81	0.29	0.71	0.83
11	A'	135	130	7.68	8.30	0.73	0.84
12	A"	2375	2283	26.95	163.60	0.75	0.86
13	A"	1255	1207	1.86	6.78	0.75	0.86
14	A"	732	704	81.00	1.45	0.75	0.86
15	A"	632	608	3.38	0.76	0.75	0.86
16	A"	424	407	8.26	4.60	0.75	0.86
17	A"	394	379	0.33	0.23	0.75	0.86
18	A"	132	127	0.00	9.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.282	0.000
N3	0.130	2.479	0.000
C4	-0.006	-0.762	1.243
C5	-0.006	-0.762	-1.243
N6	-0.006	-1.331	2.256
N7	-0.006	-1.331	-2.256
H8	-0.684	3.100	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3430	2.5438	1.4271	1.4271	2.5894	2.5894	3.2333
C2	1.3430		1.2049	2.3924	2.3924	3.4528	3.4528	1.9407
N3	2.5438	1.2049		3.4742	3.4742	4.4307	4.4307	1.0238
C4	1.4271	2.3924	3.4742		2.4860	1.1623	3.5453	4.1138
C5	1.4271	2.3924	3.4742	2.4860		3.5453	1.1623	4.1138
N6	2.5894	3.4528	4.4307	1.1623	3.5453		4.5126	5.0192
N7	2.5894	3.4528	4.4307	3.5453	1.1623	4.5126		5.0192
H8	3.2333	1.9407	1.0238	4.1138	4.1138	5.0192	5.0192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.542	C1	C4	N6	179.909
C1	C5	N7	179.909	C2	C1	C4	119.426
C2	C1	C5	119.426	C2	N3	H8	120.886
C4	C1	C5	121.149

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

using model chemistry: PBE1PBE/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	-0.097
2	C	0.230
3	N	-0.133
4	C	0.024
5	C	0.024
6	N	-0.111
7	N	-0.111
8	H	0.175

	x	y	z	Total
	-1.365	5.176	0.000	5.353
CHELPG
AIM
ESP

	x	y	z
x	3.787	-0.082	0.000
y	-0.082	11.698	0.000
z	0.000	0.000	8.963

<r²>	210.282
(<r²>)^1/2	14.501

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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