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	hartrees
Energy at 0K	-317.072868
Energy at 298.15K
HF Energy	-317.072868
Nuclear repulsion energy	212.147571

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'	3613	3441	162.18	325.38	0.30	0.46
2	A'	2389	2276	15.02	260.83	0.10	0.18
3	A'	2188	2083	688.91	9.95	0.32	0.48
4	A'	1365	1300	2.50	50.36	0.18	0.31
5	A'	820	781	473.23	9.23	0.69	0.82
6	A'	662	631	3.63	15.22	0.07	0.12
7	A'	621	591	16.12	6.30	0.64	0.78
8	A'	590	561	0.66	0.12	0.38	0.55
9	A'	443	422	36.46	1.42	0.24	0.39
10	A'	173	165	7.36	0.18	0.64	0.78
11	A'	135	129	9.26	10.12	0.73	0.84
12	A"	2382	2268	35.51	193.20	0.75	0.86
13	A"	1245	1185	1.84	11.93	0.75	0.86
14	A"	744	709	97.72	0.32	0.75	0.86
15	A"	632	602	3.82	1.35	0.75	0.86
16	A"	422	402	8.93	6.43	0.75	0.86
17	A"	387	368	0.39	0.38	0.75	0.86
18	A"	131	125	0.02	10.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.279	0.000
N3	0.128	2.474	0.000
C4	-0.006	-0.764	1.245
C5	-0.006	-0.764	-1.245
N6	-0.006	-1.327	2.258
N7	-0.006	-1.327	-2.258
H8	-0.659	3.117	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3396	2.5377	1.4301	1.4301	2.5893	2.5893	3.2440
C2	1.3396		1.2021	2.3925	2.3925	3.4487	3.4487	1.9505
N3	2.5377	1.2021		3.4713	3.4713	4.4234	4.4234	1.0164
C4	1.4301	2.3925	3.4713		2.4904	1.1592	3.5483	4.1278
C5	1.4301	2.3925	3.4713	2.4904		3.5483	1.1592	4.1278
N6	2.5893	3.4487	4.4234	1.1592	3.5483		4.5161	5.0281
N7	2.5893	3.4487	4.4234	3.5483	1.1592	4.5161		5.0281
H8	3.2440	1.9505	1.0164	4.1278	4.1278	5.0281	5.0281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.584	C1	C4	N6	179.640
C1	C5	N7	179.640	C2	C1	C4	119.462
C2	C1	C5	119.462	C2	N3	H8	122.871
C4	C1	C5	121.077

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

using model chemistry: wB97X-D/6-31+G**

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	0.497
2	C	0.145
3	N	-0.481
4	C	0.181
5	C	0.181
6	N	-0.438
7	N	-0.438
8	H	0.353

	x	y	z	Total
	-1.477	5.412	0.000	5.610
CHELPG
AIM
ESP

	x	y	z
x	4.810	0.105	0.000
y	0.105	12.831	0.000
z	0.000	0.000	10.048

<r²>	211.000
(<r²>)^1/2	14.526

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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