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	hartrees
Energy at 0K	-316.942998
Energy at 298.15K
HF Energy	-316.942998
Nuclear repulsion energy	211.659167

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'	3438	3438	89.84	510.36	0.31	0.47
2	A'	2258	2258	3.53	261.76	0.11	0.20
3	A'	2107	2107	478.75	8.37	0.31	0.48
4	A'	1296	1296	3.50	40.13	0.19	0.31
5	A'	833	833	422.22	6.52	0.64	0.78
6	A'	645	645	1.95	19.75	0.07	0.13
7	A'	589	589	6.00	2.83	0.63	0.77
8	A'	572	572	0.53	0.51	0.63	0.78
9	A'	426	426	22.71	1.10	0.29	0.45
10	A'	171	171	6.36	0.16	0.64	0.78
11	A'	130	130	8.20	9.07	0.73	0.84
12	A"	2244	2244	22.56	196.38	0.75	0.86
13	A"	1191	1191	0.54	7.67	0.75	0.86
14	A"	708	708	75.72	1.17	0.75	0.86
15	A"	610	610	3.79	0.39	0.75	0.86
16	A"	403	403	7.42	3.27	0.75	0.86
17	A"	379	379	0.37	0.32	0.75	0.86
18	A"	126	126	0.01	10.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.061	0.000
C2	-0.010	1.285	0.000
N3	0.146	2.481	0.000
C4	-0.010	-0.763	1.242
C5	-0.010	-0.763	-1.242
N6	-0.010	-1.336	2.257
N7	-0.010	-1.336	-2.257
H8	-0.628	3.151	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3465	2.5471	1.4263	1.4263	2.5924	2.5924	3.2709
C2	1.3465		1.2060	2.3951	2.3951	3.4593	3.4593	1.9652
N3	2.5471	1.2060		3.4769	3.4769	4.4374	4.4374	1.0240
C4	1.4263	2.3951	3.4769		2.4837	1.1661	3.5458	4.1520
C5	1.4263	2.3951	3.4769	2.4837		3.5458	1.1661	4.1520
N6	2.5924	3.4593	4.4374	1.1661	3.5458		4.5144	5.0606
N7	2.5924	3.4593	4.4374	3.5458	1.1661	4.5144		5.0606
H8	3.2709	1.9652	1.0240	4.1520	4.1520	5.0606	5.0606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.533	C1	C4	N6	179.997
C1	C5	N7	179.997	C2	C1	C4	119.461
C2	C1	C5	119.461	C2	N3	H8	123.383
C4	C1	C5	121.079

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

using model chemistry: PBEPBEultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.321
2	C	0.002
3	N	-0.078
4	C	-0.308
5	C	-0.308
6	N	0.070
7	N	0.070
8	H	0.234

	x	y	z	Total
	-1.227	5.303	0.000	5.443
CHELPG
AIM
ESP

	x	y	z
x	5.176	0.028	0.000
y	0.028	13.334	0.000
z	0.000	0.000	10.732

<r²>	211.411
(<r²>)^1/2	14.540

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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