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	hartrees
Energy at 0K	-312.748770
Energy at 298.15K
HF Energy	-312.748770
Nuclear repulsion energy	205.276365

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'	3374	3082	11.88	382.33	0.33	0.49
2	A'	2253	2058	7.03	126.83	0.12	0.21
3	A'	2101	1919	122.63	6.30	0.18	0.31
4	A'	1286	1175	0.72	27.39	0.21	0.35
5	A'	975	891	333.54	22.23	0.66	0.79
6	A'	643	588	0.30	10.21	0.09	0.17
7	A'	577	527	4.67	4.66	0.70	0.82
8	A'	567	518	0.19	0.19	0.65	0.79
9	A'	377	344	9.89	1.37	0.32	0.49
10	A'	168	153	4.32	0.28	0.65	0.78
11	A'	126	115	3.77	6.32	0.73	0.84
12	A"	2235	2042	14.97	115.07	0.75	0.86
13	A"	1169	1068	0.00	4.70	0.75	0.86
14	A"	737	673	67.15	6.67	0.75	0.86
15	A"	587	536	0.03	0.05	0.75	0.86
16	A"	373	341	5.87	1.94	0.75	0.86
17	A"	356	325	1.17	1.43	0.75	0.86
18	A"	122	111	0.01	8.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	-0.043	0.000
C2	-0.031	1.324	0.000
N3	0.252	2.559	0.000
C4	-0.031	-0.775	1.264
C5	-0.031	-0.775	-1.264
N6	-0.031	-1.394	2.311
N7	-0.031	-1.394	-2.311
H8	-0.601	3.222	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3672	2.6171	1.4605	1.4605	2.6767	2.6767	3.3145
C2	1.3672		1.2665	2.4500	2.4500	3.5676	3.5676	1.9818
N3	2.6171	1.2665		3.5762	3.5762	4.5872	4.5872	1.0809
C4	1.4605	2.4500	3.5762		2.5281	1.2162	3.6281	4.2304
C5	1.4605	2.4500	3.5762	2.5281		3.6281	1.2162	4.2304
N6	2.6767	3.5676	4.5872	1.2162	3.6281		4.6216	5.1934
N7	2.6767	3.5676	4.5872	3.6281	1.2162	4.6216		5.1934
H8	3.3145	1.9818	1.0809	4.2304	4.2304	5.1934	5.1934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	167.102	C1	C4	N6	179.454
C1	C5	N7	179.454	C2	C1	C4	120.062
C2	C1	C5	120.062	C2	N3	H8	114.951
C4	C1	C5	119.876

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

using model chemistry: PBEPBE/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	-0.047
2	C	0.164
3	N	-0.213
4	C	0.075
5	C	0.075
6	N	-0.146
7	N	-0.146
8	H	0.240

	x	y	z	Total
	-1.329	4.207	0.000	4.412
CHELPG
AIM
ESP

	x	y	z
x	1.521	-0.062	0.000
y	-0.062	9.294	0.000
z	0.000	0.000	6.234

<r²>	219.495
(<r²>)^1/2	14.815

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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