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	hartrees
Energy at 0K	-317.198026
Energy at 298.15K
HF Energy	-317.198026
Nuclear repulsion energy	211.402128

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'	3522	3377	84.47	489.14	0.31	0.48
2	A'	2331	2234	6.84	203.47	0.13	0.23
3	A'	2153	2064	496.82	9.00	0.32	0.49
4	A'	1329	1274	5.25	42.27	0.22	0.36
5	A'	864	828	463.55	10.65	0.74	0.85
6	A'	656	629	2.15	14.44	0.10	0.19
7	A'	610	585	10.57	6.16	0.71	0.83
8	A'	583	559	0.38	0.10	0.36	0.53
9	A'	430	413	27.06	1.27	0.39	0.56
10	A'	174	167	7.02	0.20	0.69	0.81
11	A'	132	126	8.04	9.87	0.73	0.84
12	A"	2318	2222	23.88	179.10	0.75	0.86
13	A"	1218	1168	1.76	6.70	0.75	0.86
14	A"	734	704	91.99	1.92	0.75	0.86
15	A"	620	594	2.11	0.94	0.75	0.86
16	A"	416	399	8.66	6.63	0.75	0.86
17	A"	382	366	0.29	0.33	0.75	0.86
18	A"	128	122	0.00	11.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.060	0.000
C2	-0.009	1.286	0.000
N3	0.142	2.485	0.000
C4	-0.009	-0.763	1.244
C5	-0.009	-0.763	-1.244
N6	-0.009	-1.337	2.261
N7	-0.009	-1.337	-2.261
H8	-0.646	3.134	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3461	2.5498	1.4293	1.4293	2.5968	2.5968	3.2567
C2	1.3461		1.2087	2.3973	2.3973	3.4630	3.4630	1.9544
N3	2.5498	1.2087		3.4817	3.4817	4.4434	4.4434	1.0203
C4	1.4293	2.3973	3.4817		2.4890	1.1675	3.5524	4.1399
C5	1.4293	2.3973	3.4817	2.4890		3.5524	1.1675	4.1399
N6	2.5968	3.4630	4.4434	1.1675	3.5524		4.5225	5.0503
N7	2.5968	3.4630	4.4434	3.5524	1.1675	4.5225		5.0503
H8	3.2567	1.9544	1.0203	4.1399	4.1399	5.0503	5.0503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.812	C1	C4	N6	179.985
C1	C5	N7	179.985	C2	C1	C4	119.456
C2	C1	C5	119.456	C2	N3	H8	122.285
C4	C1	C5	121.087

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

using model chemistry: TPSSh/6-31G**

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	-0.021
2	C	0.500
3	N	-0.595
4	C	0.371
5	C	0.371
6	N	-0.477
7	N	-0.477
8	H	0.327

	x	y	z	Total
	-1.403	5.193	0.000	5.380
CHELPG
AIM
ESP

	x	y	z
x	3.598	-0.035	0.000
y	-0.035	11.993	0.000
z	0.000	0.000	9.213

<r²>	211.294
(<r²>)^1/2	14.536

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

using model chemistry: TPSSh/6-31G**

States and conformations

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