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	hartrees
Energy at 0K	-315.052262
Energy at 298.15K
HF Energy	-314.802281
Nuclear repulsion energy	211.411438

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'	3508	3508	159.18	469.80	0.32	0.48
2	A'	2262	2262	1.65	134.92	0.12	0.21
3	A'	2201	2201	423.64	9.50	0.30	0.46
4	A'	1326	1326	0.62	46.30	0.27	0.42
5	A'	783	783	295.24	21.19	0.62	0.77
6	A'	737	737	361.10	4.04	0.36	0.53
7	A'	660	660	3.09	11.36	0.12	0.21
8	A'	625	625	0.14	0.70	0.11	0.19
9	A'	505	505	46.15	1.11	0.74	0.85
10	A'	187	187	3.07	0.64	0.74	0.85
11	A'	153	153	5.93	8.43	0.73	0.84
12	A"	2257	2257	9.32	127.49	0.75	0.86
13	A"	1203	1203	0.16	5.04	0.75	0.86
14	A"	774	774	108.26	1.03	0.75	0.86
15	A"	669	669	9.19	0.94	0.75	0.86
16	A"	496	496	11.32	5.97	0.75	0.86
17	A"	455	455	1.31	0.09	0.75	0.86
18	A"	150	150	0.40	10.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.054	0.000
C2	-0.001	1.289	0.000
N3	0.091	2.487	0.000
C4	-0.001	-0.762	1.235
C5	-0.001	-0.762	-1.235
N6	-0.001	-1.350	2.252
N7	-0.001	-1.350	-2.252
H8	-0.615	3.223	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3430	2.5431	1.4236	1.4236	2.5986	2.5986	3.3344
C2	1.3430		1.2019	2.3940	2.3940	3.4694	3.4694	2.0297
N3	2.5431	1.2019		3.4772	3.4772	4.4504	4.4504	1.0203
C4	1.4236	2.3940	3.4772		2.4704	1.1750	3.5369	4.2171
C5	1.4236	2.3940	3.4772	2.4704		3.5369	1.1750	4.2171
N6	2.5986	3.4694	4.4504	1.1750	3.5369		4.5049	5.1346
N7	2.5986	3.4694	4.4504	3.5369	1.1750	4.5049		5.1346
H8	3.3344	2.0297	1.0203	4.2171	4.2171	5.1346	5.1346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.614	C1	C4	N6	179.782
C1	C5	N7	179.782	C2	C1	C4	119.811
C2	C1	C5	119.811	C2	N3	H8	131.770
C4	C1	C5	120.377

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-0.013
2	C	0.580
3	N	-0.711
4	C	0.336
5	C	0.336
6	N	-0.444
7	N	-0.444
8	H	0.361

	x	y	z	Total
	-1.492	5.796	0.000	5.985
CHELPG
AIM
ESP

	x	y	z
x	2.670	-0.049	-0.000
y	-0.049	11.083	-0.004
z	-0.000	-0.004	7.726

<r²>	211.476
(<r²>)^1/2	14.542

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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