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	hartrees
Energy at 0K	-317.183106
Energy at 298.15K
HF Energy	-317.183106
Nuclear repulsion energy	213.413434

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'	3599	3437	171.11	317.09	0.30	0.46
2	A'	2390	2283	12.74	237.43	0.10	0.19
3	A'	2185	2087	682.97	8.18	0.40	0.57
4	A'	1361	1300	1.19	45.02	0.19	0.32
5	A'	831	794	458.52	5.75	0.70	0.82
6	A'	662	632	2.55	15.31	0.07	0.13
7	A'	623	595	20.57	4.56	0.63	0.77
8	A'	599	572	0.59	0.19	0.59	0.74
9	A'	457	437	39.08	1.20	0.38	0.55
10	A'	176	168	7.65	0.21	0.71	0.83
11	A'	137	131	9.80	8.40	0.73	0.84
12	A"	2381	2275	33.64	174.16	0.75	0.86
13	A"	1240	1184	1.16	10.00	0.75	0.86
14	A"	748	715	81.86	0.40	0.75	0.86
15	A"	642	613	5.39	1.13	0.75	0.86
16	A"	426	407	7.47	4.31	0.75	0.86
17	A"	399	382	0.67	0.23	0.75	0.86
18	A"	135	129	0.01	9.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.060	0.000
C2	-0.004	1.273	0.000
N3	0.119	2.459	0.000
C4	-0.004	-0.760	1.242
C5	-0.004	-0.760	-1.242
N6	-0.004	-1.319	2.245
N7	-0.004	-1.319	-2.245
H8	-0.664	3.101	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3329	2.5218	1.4256	1.4256	2.5739	2.5739	3.2294
C2	1.3329		1.1923	2.3824	2.3824	3.4289	3.4289	1.9438
N3	2.5218	1.1923		3.4526	3.4526	4.3961	4.3961	1.0128
C4	1.4256	2.3824	3.4526		2.4833	1.1484	3.5312	4.1097
C5	1.4256	2.3824	3.4526	2.4833		3.5312	1.1484	4.1097
N6	2.5739	3.4289	4.3961	1.1484	3.5312		4.4902	5.0013
N7	2.5739	3.4289	4.3961	3.5312	1.1484	4.4902		5.0013
H8	3.2294	1.9438	1.0128	4.1097	4.1097	5.0013	5.0013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.077	C1	C4	N6	179.665
C1	C5	N7	179.665	C2	C1	C4	119.428
C2	C1	C5	119.428	C2	N3	H8	123.448
C4	C1	C5	121.145

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.259
2	C	0.083
3	N	-0.093
4	C	-0.245
5	C	-0.245
6	N	0.017
7	N	0.017
8	H	0.206

	x	y	z	Total
	-1.332	5.402	0.000	5.564
CHELPG
AIM
ESP

	x	y	z
x	5.027	0.016	0.000
y	0.016	12.538	0.000
z	0.000	0.000	9.924

<r²>	208.689
(<r²>)^1/2	14.446

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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