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	hartrees
Energy at 0K	-317.134148
Energy at 298.15K
HF Energy	-317.134148
Nuclear repulsion energy	210.903293

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'	3405	3386	59.61	549.57	0.32	0.48
2	A'	2250	2238	2.92	215.23	0.11	0.21
3	A'	2090	2078	418.61	8.19	0.27	0.43
4	A'	1276	1269	3.51	38.69	0.21	0.34
5	A'	854	850	421.50	9.85	0.65	0.79
6	A'	638	634	1.30	16.65	0.09	0.16
7	A'	611	608	6.46	3.16	0.71	0.83
8	A'	567	564	0.12	0.38	0.63	0.77
9	A'	428	426	21.47	1.18	0.39	0.56
10	A'	177	176	7.32	0.23	0.67	0.80
11	A'	131	131	8.19	8.67	0.73	0.84
12	A"	2235	2222	18.29	175.20	0.75	0.86
13	A"	1166	1160	0.98	6.52	0.75	0.86
14	A"	715	711	74.96	2.40	0.75	0.86
15	A"	604	601	2.17	0.36	0.75	0.86
16	A"	415	413	7.31	3.53	0.75	0.86
17	A"	378	376	0.38	0.21	0.75	0.86
18	A"	128	127	0.01	10.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.059	0.000
C2	-0.010	1.290	0.000
N3	0.146	2.492	0.000
C4	-0.010	-0.765	1.245
C5	-0.010	-0.765	-1.245
N6	-0.010	-1.343	2.263
N7	-0.010	-1.343	-2.263
H8	-0.638	3.154	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3493	2.5563	1.4313	1.4313	2.6021	2.6021	3.2745
C2	1.3493		1.2123	2.4026	2.4026	3.4722	3.4722	1.9673
N3	2.5563	1.2123		3.4902	3.4902	4.4560	4.4560	1.0264
C4	1.4313	2.4026	3.4902		2.4910	1.1708	3.5563	4.1598
C5	1.4313	2.4026	3.4902	2.4910		3.5563	1.1708	4.1598
N6	2.6021	3.4722	4.4560	1.1708	3.5563		4.5268	5.0739
N7	2.6021	3.4722	4.4560	3.5563	1.1708	4.5268		5.0739
H8	3.2745	1.9673	1.0264	4.1598	4.1598	5.0739	5.0739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.591	C1	C4	N6	179.908
C1	C5	N7	179.908	C2	C1	C4	119.520
C2	C1	C5	119.520	C2	N3	H8	122.778
C4	C1	C5	120.960

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.061
2	C	0.398
3	N	-0.458
4	C	0.248
5	C	0.248
6	N	-0.335
7	N	-0.335
8	H	0.293

	x	y	z	Total
	-1.235	5.062	0.000	5.211
CHELPG
AIM
ESP

	x	y	z
x	4.242	-0.079	0.000
y	-0.079	12.553	0.000
z	0.000	0.000	9.771

<r²>	212.169
(<r²>)^1/2	14.566

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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