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	hartrees
Energy at 0K	-315.310642
Energy at 298.15K
HF Energy	-315.310642
Nuclear repulsion energy	212.884836

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'	3560	3406	221.45	420.18	0.32	0.48
2	A'	2372	2270	4.27	148.38	0.13	0.22
3	A'	2259	2161	508.99	10.61	0.50	0.66
4	A'	1355	1296	0.55	40.08	0.25	0.40
5	A'	793	758	54.75	13.99	0.69	0.81
6	A'	683	654	415.34	16.51	0.17	0.29
7	A'	671	642	127.89	7.15	0.33	0.50
8	A'	630	603	0.03	0.16	0.17	0.29
9	A'	519	496	94.30	2.06	0.69	0.82
10	A'	187	179	3.00	0.48	0.75	0.86
11	A'	152	145	5.88	8.79	0.73	0.84
12	A"	2362	2259	24.41	137.75	0.75	0.86
13	A"	1234	1181	0.14	4.80	0.75	0.86
14	A"	775	742	112.99	0.51	0.75	0.86
15	A"	671	642	11.36	1.11	0.75	0.86
16	A"	513	491	13.40	5.88	0.75	0.86
17	A"	462	442	1.77	0.12	0.75	0.86
18	A"	148	142	0.53	10.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.058	0.000
C2	0.001	1.281	0.000
N3	0.079	2.469	0.000
C4	0.001	-0.758	1.230
C5	0.001	-0.758	-1.230
N6	0.001	-1.339	2.238
N7	0.001	-1.339	-2.238
H8	-0.604	3.222	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3384	2.5277	1.4151	1.4151	2.5783	2.5783	3.3348
C2	1.3384		1.1907	2.3808	2.3808	3.4450	3.4450	2.0332
N3	2.5277	1.1907		3.4541	3.4541	4.4171	4.4171	1.0166
C4	1.4151	2.3808	3.4541		2.4593	1.1632	3.5155	4.2092
C5	1.4151	2.3808	3.4541	2.4593		3.5155	1.1632	4.2092
N6	2.5783	3.4450	4.4171	1.1632	3.5155		4.4750	5.1158
N7	2.5783	3.4450	4.4171	3.5155	1.1632	4.4750		5.1158
H8	3.3348	2.0332	1.0166	4.2092	4.2092	5.1158	5.1158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.239	C1	C4	N6	179.710
C1	C5	N7	179.710	C2	C1	C4	119.663
C2	C1	C5	119.663	C2	N3	H8	134.031
C4	C1	C5	120.673

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

using model chemistry: B1B95/3-21G

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	-0.030
2	C	0.621
3	N	-0.755
4	C	0.364
5	C	0.364
6	N	-0.470
7	N	-0.470
8	H	0.375

	x	y	z	Total
	-1.493	5.899	0.000	6.085
CHELPG
AIM
ESP

	x	y	z
x	2.639	-0.057	0.000
y	-0.057	10.871	0.000
z	0.000	0.000	7.914

<r²>	208.804
(<r²>)^1/2	14.450

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

using model chemistry: B1B95/3-21G

States and conformations

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