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	hartrees
Energy at 0K	-317.118959
Energy at 298.15K
HF Energy	-317.118959
Nuclear repulsion energy	212.056416

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'	3540	3393	122.41	438.07	0.31	0.47
2	A'	2383	2284	10.78	202.81	0.11	0.20
3	A'	2192	2101	553.05	7.23	0.33	0.50
4	A'	1361	1304	4.76	39.84	0.22	0.36
5	A'	866	829	412.88	8.46	0.72	0.84
6	A'	668	640	2.74	14.15	0.10	0.18
7	A'	616	590	14.10	5.65	0.69	0.81
8	A'	593	568	0.52	0.23	0.36	0.53
9	A'	444	425	32.44	1.34	0.37	0.54
10	A'	175	167	5.90	0.30	0.71	0.83
11	A'	136	130	7.74	8.31	0.73	0.84
12	A"	2375	2276	27.32	163.72	0.75	0.86
13	A"	1253	1200	2.01	6.90	0.75	0.86
14	A"	734	703	80.91	1.44	0.75	0.86
15	A"	633	606	3.33	0.78	0.75	0.86
16	A"	424	406	8.17	4.63	0.75	0.86
17	A"	395	378	0.33	0.23	0.75	0.86
18	A"	132	127	0.00	9.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.282	0.000
N3	0.129	2.479	0.000
C4	-0.006	-0.762	1.243
C5	-0.006	-0.762	-1.243
N6	-0.006	-1.331	2.255
N7	-0.006	-1.331	-2.255
H8	-0.683	3.100	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3425	2.5427	1.4271	1.4271	2.5886	2.5886	3.2323
C2	1.3425		1.2042	2.3922	2.3922	3.4518	3.4518	1.9401
N3	2.5427	1.2042		3.4734	3.4734	4.4294	4.4294	1.0229
C4	1.4271	2.3922	3.4734		2.4856	1.1614	3.5440	4.1133
C5	1.4271	2.3922	3.4734	2.4856		3.5440	1.1614	4.1133
N6	2.5886	3.4518	4.4294	1.1614	3.5440		4.5103	5.0181
N7	2.5886	3.4518	4.4294	3.5440	1.1614	4.5103		5.0181
H8	3.2323	1.9401	1.0229	4.1133	4.1133	5.0181	5.0181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.563	C1	C4	N6	179.906
C1	C5	N7	179.906	C2	C1	C4	119.444
C2	C1	C5	119.444	C2	N3	H8	120.969
C4	C1	C5	121.113

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

using model chemistry: mPW1PW91/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	-0.096
2	C	0.232
3	N	-0.135
4	C	0.028
5	C	0.028
6	N	-0.115
7	N	-0.115
8	H	0.174

	x	y	z	Total
	-1.364	5.174	0.000	5.350
CHELPG
AIM
ESP

	x	y	z
x	3.782	-0.082	0.000
y	-0.082	11.696	0.000
z	0.000	0.000	8.950

<r²>	210.145
(<r²>)^1/2	14.496

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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