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	hartrees
Energy at 0K	-316.927488
Energy at 298.15K
HF Energy	-316.927488
Nuclear repulsion energy	211.612382

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'	3436	3397	91.20	533.50	0.31	0.48
2	A'	2266	2240	3.93	264.36	0.11	0.20
3	A'	2118	2094	486.37	9.32	0.29	0.45
4	A'	1300	1285	3.88	43.07	0.18	0.31
5	A'	805	796	440.25	7.37	0.74	0.85
6	A'	646	639	2.91	18.10	0.08	0.15
7	A'	596	589	4.79	4.03	0.62	0.77
8	A'	576	569	0.78	0.19	0.58	0.73
9	A'	420	415	23.00	1.07	0.22	0.36
10	A'	169	167	6.24	0.15	0.65	0.79
11	A'	131	130	7.41	10.50	0.73	0.84
12	A"	2252	2226	24.06	203.78	0.75	0.86
13	A"	1191	1177	0.55	8.56	0.75	0.86
14	A"	709	701	88.38	1.12	0.75	0.86
15	A"	612	605	3.31	0.60	0.75	0.86
16	A"	402	398	8.52	4.85	0.75	0.86
17	A"	379	375	0.23	0.44	0.75	0.86
18	A"	127	126	0.04	11.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.060	0.000
C2	-0.011	1.287	0.000
N3	0.150	2.482	0.000
C4	-0.011	-0.762	1.241
C5	-0.011	-0.762	-1.241
N6	-0.011	-1.340	2.255
N7	-0.011	-1.340	-2.255
H8	-0.614	3.165	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3468	2.5470	1.4257	1.4257	2.5929	2.5929	3.2806
C2	1.3468		1.2059	2.3957	2.3957	3.4618	3.4618	1.9723
N3	2.5470	1.2059		3.4774	3.4774	4.4403	4.4403	1.0248
C4	1.4257	2.3957	3.4774		2.4810	1.1672	3.5429	4.1625
C5	1.4257	2.3957	3.4774	2.4810		3.5429	1.1672	4.1625
N6	2.5929	3.4618	4.4403	1.1672	3.5429		4.5101	5.0733
N7	2.5929	3.4618	4.4403	3.5429	1.1672	4.5101		5.0733
H8	3.2806	1.9723	1.0248	4.1625	4.1625	5.0733	5.0733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.318	C1	C4	N6	179.901
C1	C5	N7	179.901	C2	C1	C4	119.530
C2	C1	C5	119.530	C2	N3	H8	124.095
C4	C1	C5	120.940

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.252
2	C	0.199
3	N	-0.123
4	C	-0.026
5	C	-0.026
6	N	-0.018
7	N	-0.018
8	H	0.262

	x	y	z	Total
	-1.334	5.390	0.000	5.553
CHELPG
AIM
ESP

	x	y	z
x	4.684	0.079	0.000
y	0.079	13.179	0.000
z	0.000	0.000	10.442

<r²>	211.542
(<r²>)^1/2	14.544

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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