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	hartrees
Energy at 0K	-317.024138
Energy at 298.15K
HF Energy	-317.024138
Nuclear repulsion energy	210.674528

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'	3432	3432	69.15	514.40	0.30	0.46
2	A'	2257	2257	4.44	310.27	0.09	0.17
3	A'	2098	2098	481.10	8.96	0.30	0.47
4	A'	1293	1293	5.57	42.03	0.17	0.30
5	A'	874	874	396.95	11.46	0.38	0.55
6	A'	643	643	1.45	23.16	0.05	0.10
7	A'	568	568	3.43	2.20	0.63	0.77
8	A'	565	565	1.42	1.36	0.56	0.72
9	A'	411	411	19.12	1.40	0.23	0.37
10	A'	168	168	6.95	0.17	0.58	0.73
11	A'	127	127	8.37	8.63	0.72	0.84
12	A"	2243	2243	23.61	215.01	0.75	0.86
13	A"	1188	1188	1.41	9.53	0.75	0.86
14	A"	705	705	73.88	1.21	0.75	0.86
15	A"	604	604	2.55	0.20	0.75	0.86
16	A"	387	387	6.89	2.18	0.75	0.86
17	A"	365	365	0.13	0.30	0.75	0.86
18	A"	124	124	0.00	9.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.060	0.000
C2	-0.013	1.292	0.000
N3	0.162	2.493	0.000
C4	-0.013	-0.765	1.246
C5	-0.013	-0.765	-1.246
N6	-0.013	-1.344	2.267
N7	-0.013	-1.344	-2.267
H8	-0.626	3.149	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3517	2.5592	1.4319	1.4319	2.6051	2.6051	3.2668
C2	1.3517		1.2142	2.4048	2.4048	3.4763	3.4763	1.9557
N3	2.5592	1.2142		3.4928	3.4928	4.4602	4.4602	1.0251
C4	1.4319	2.4048	3.4928		2.4927	1.1732	3.5604	4.1529
C5	1.4319	2.4048	3.4928	2.4927		3.5604	1.1732	4.1529
N6	2.6051	3.4763	4.4602	1.1732	3.5604		4.5333	5.0695
N7	2.6051	3.4763	4.4602	3.5604	1.1732	4.5333		5.0695
H8	3.2668	1.9557	1.0251	4.1529	4.1529	5.0695	5.0695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	171.718	C1	C4	N6	179.913
C1	C5	N7	179.913	C2	C1	C4	119.493
C2	C1	C5	119.493	C2	N3	H8	121.475
C4	C1	C5	121.013

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

using model chemistry: B97D3/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	1.886
2	C	-0.377
3	N	-0.069
4	C	-0.522
5	C	-0.522
6	N	-0.231
7	N	-0.231
8	H	0.065

	x	y	z	Total
	-1.212	5.170	0.000	5.310
CHELPG
AIM
ESP

	x	y	z
x	5.935	0.061	0.000
y	0.061	14.088	0.000
z	0.000	0.000	11.447

<r²>	213.254
(<r²>)^1/2	14.603

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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