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	hartrees
Energy at 0K	-312.983021
Energy at 298.15K
HF Energy	-312.983021
Nuclear repulsion energy	204.323418

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'	3307	3060	4.55	401.47	0.33	0.49
2	A'	2212	2047	8.41	128.45	0.12	0.21
3	A'	2047	1893	114.50	6.63	0.18	0.30
4	A'	1253	1159	0.52	29.04	0.21	0.35
5	A'	983	909	326.15	23.64	0.66	0.79
6	A'	626	580	0.24	10.45	0.09	0.17
7	A'	561	519	3.53	4.15	0.69	0.82
8	A'	556	515	0.91	1.09	0.69	0.82
9	A'	367	340	8.72	1.51	0.31	0.47
10	A'	166	153	4.44	0.30	0.64	0.78
11	A'	125	115	3.78	6.39	0.73	0.84
12	A"	2192	2028	17.15	116.20	0.75	0.86
13	A"	1131	1046	0.26	4.78	0.75	0.86
14	A"	730	675	64.37	7.49	0.75	0.86
15	A"	578	535	0.02	0.04	0.75	0.86
16	A"	364	337	5.27	1.99	0.75	0.86
17	A"	346	320	1.18	1.47	0.75	0.86
18	A"	121	112	0.00	8.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	-0.041	0.000
C2	-0.032	1.332	0.000
N3	0.260	2.570	0.000
C4	-0.032	-0.779	1.272
C5	-0.032	-0.779	-1.272
N6	-0.032	-1.401	2.320
N7	-0.032	-1.401	-2.320
H8	-0.597	3.236	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3726	2.6275	1.4707	1.4707	2.6897	2.6897	3.3254
C2	1.3726		1.2726	2.4644	2.4644	3.5851	3.5851	1.9865
N3	2.6275	1.2726		3.5946	3.5946	4.6090	4.6090	1.0854
C4	1.4707	2.4644	3.5946		2.5442	1.2191	3.6460	4.2496
C5	1.4707	2.4644	3.5946	2.5442		3.6460	1.2191	4.2496
N6	2.6897	3.5851	4.6090	1.2191	3.6460		4.6408	5.2162
N7	2.6897	3.5851	4.6090	3.6460	1.2191	4.6408		5.2162
H8	3.3254	1.9865	1.0854	4.2496	4.2496	5.2162	5.2162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	166.731	C1	C4	N6	179.430
C1	C5	N7	179.430	C2	C1	C4	120.123
C2	C1	C5	120.123	C2	N3	H8	114.573
C4	C1	C5	119.755

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

using model chemistry: BLYP/STO-3G

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	-0.038
2	C	0.165
3	N	-0.213
4	C	0.077
5	C	0.077
6	N	-0.150
7	N	-0.150
8	H	0.232

	x	y	z	Total
	-1.315	4.140	0.000	4.343
CHELPG
AIM
ESP

	x	y	z
x	1.555	-0.069	0.000
y	-0.069	9.466	0.000
z	0.000	0.000	6.297

<r²>	221.486
(<r²>)^1/2	14.882

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

using model chemistry: BLYP/STO-3G

States and conformations

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