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	hartrees
Energy at 0K	-316.931320
Energy at 298.15K
HF Energy	-316.931320
Nuclear repulsion energy	211.697349

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'	3433	3409	83.91	521.89	0.31	0.47
2	A'	2259	2243	3.52	248.35	0.11	0.19
3	A'	2108	2093	464.94	7.59	0.37	0.54
4	A'	1294	1285	3.39	38.52	0.19	0.32
5	A'	837	831	423.03	6.25	0.67	0.80
6	A'	644	639	1.79	18.12	0.08	0.15
7	A'	584	580	6.44	2.91	0.65	0.79
8	A'	570	566	0.59	0.58	0.62	0.77
9	A'	425	422	22.46	1.05	0.30	0.46
10	A'	170	169	6.08	0.18	0.67	0.80
11	A'	129	128	7.91	8.55	0.73	0.84
12	A"	2245	2229	21.55	187.76	0.75	0.86
13	A"	1188	1180	0.43	7.25	0.75	0.86
14	A"	708	703	75.16	1.43	0.75	0.86
15	A"	608	604	3.61	0.30	0.75	0.86
16	A"	399	396	7.25	2.95	0.75	0.86
17	A"	375	372	0.32	0.28	0.75	0.86
18	A"	125	124	0.02	9.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.061	0.000
C2	-0.011	1.285	0.000
N3	0.147	2.481	0.000
C4	-0.011	-0.762	1.242
C5	-0.011	-0.762	-1.242
N6	-0.011	-1.336	2.257
N7	-0.011	-1.336	-2.257
H8	-0.630	3.147	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3459	2.5467	1.4258	1.4258	2.5920	2.5920	3.2680
C2	1.3459		1.2062	2.3941	2.3941	3.4584	3.4584	1.9631
N3	2.5467	1.2062		3.4760	3.4760	4.4366	4.4366	1.0241
C4	1.4258	2.3941	3.4760		2.4830	1.1662	3.5451	4.1487
C5	1.4258	2.3941	3.4760	2.4830		3.5451	1.1662	4.1487
N6	2.5920	3.4584	4.4366	1.1662	3.5451		4.5138	5.0574
N7	2.5920	3.4584	4.4366	3.5451	1.1662	4.5138		5.0574
H8	3.2680	1.9631	1.0241	4.1487	4.1487	5.0574	5.0574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.492	C1	C4	N6	179.996
C1	C5	N7	179.996	C2	C1	C4	119.453
C2	C1	C5	119.453	C2	N3	H8	123.123
C4	C1	C5	121.093

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.027
2	C	0.128
3	N	-0.080
4	C	-0.064
5	C	-0.064
6	N	-0.048
7	N	-0.048
8	H	0.202

	x	y	z	Total
	-1.223	5.265	0.000	5.406
CHELPG
AIM
ESP

	x	y	z
x	4.841	-0.004	0.000
y	-0.004	12.990	0.000
z	0.000	0.000	10.383

<r²>	211.128
(<r²>)^1/2	14.530

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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