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	hartrees
Energy at 0K	-317.114747
Energy at 298.15K
HF Energy	-317.114747
Nuclear repulsion energy	212.993381

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'	3586	3424	136.67	379.54	0.31	0.47
2	A'	2385	2277	9.07	206.51	0.11	0.20
3	A'	2195	2096	561.01	7.50	0.36	0.53
4	A'	1354	1293	1.66	40.33	0.21	0.35
5	A'	834	796	448.81	7.30	0.71	0.83
6	A'	665	635	2.21	14.19	0.09	0.16
7	A'	636	607	17.39	3.99	0.68	0.81
8	A'	595	568	0.16	0.23	0.48	0.64
9	A'	460	439	35.50	1.25	0.43	0.60
10	A'	181	173	7.98	0.24	0.71	0.83
11	A'	136	130	9.24	8.07	0.73	0.84
12	A"	2374	2267	28.11	164.19	0.75	0.86
13	A"	1242	1185	0.99	7.47	0.75	0.86
14	A"	745	711	82.49	1.07	0.75	0.86
15	A"	635	606	3.36	0.83	0.75	0.86
16	A"	436	416	8.03	3.88	0.75	0.86
17	A"	402	384	0.59	0.18	0.75	0.86
18	A"	132	126	0.02	9.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.062	0.000
C2	-0.006	1.275	0.000
N3	0.125	2.465	0.000
C4	-0.006	-0.759	1.240
C5	-0.006	-0.759	-1.240
N6	-0.006	-1.323	2.248
N7	-0.006	-1.323	-2.248
H8	-0.657	3.111	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3363	2.5295	1.4225	1.4225	2.5778	2.5778	3.2386
C2	1.3363		1.1970	2.3820	2.3820	3.4355	3.4355	1.9483
N3	2.5295	1.1970		3.4565	3.4565	4.4066	4.4066	1.0147
C4	1.4225	2.3820	3.4565		2.4792	1.1553	3.5327	4.1157
C5	1.4225	2.3820	3.4565	2.4792		3.5327	1.1553	4.1157
N6	2.5778	3.4355	4.4066	1.1553	3.5327		4.4957	5.0139
N7	2.5778	3.4355	4.4066	3.5327	1.1553	4.4957		5.0139
H8	3.2386	1.9483	1.0147	4.1157	4.1157	5.0139	5.0139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.740	C1	C4	N6	179.848
C1	C5	N7	179.848	C2	C1	C4	119.375
C2	C1	C5	119.375	C2	N3	H8	123.296
C4	C1	C5	121.250

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

using model chemistry: mPW1PW91/6-31G(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	-0.224
2	C	0.477
3	N	-0.506
4	C	0.297
5	C	0.297
6	N	-0.338
7	N	-0.338
8	H	0.335

	x	y	z	Total
	-1.315	5.229	0.000	5.392
CHELPG
AIM
ESP

	x	y	z
x	4.201	-0.060	0.000
y	-0.060	11.899	0.000
z	0.000	0.000	9.269

<r²>	208.604
(<r²>)^1/2	14.443

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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