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	hartrees
Energy at 0K	-317.206780
Energy at 298.15K
HF Energy	-317.206780
Nuclear repulsion energy	213.523213

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'	3570	3420	151.18	374.86	0.29	0.45
2	A'	2375	2276	9.49	286.45	0.09	0.16
3	A'	2184	2092	625.50	8.61	0.37	0.54
4	A'	1353	1296	1.48	43.28	0.18	0.30
5	A'	830	795	447.70	7.41	0.43	0.60
6	A'	664	636	2.55	18.86	0.05	0.10
7	A'	616	590	14.97	3.36	0.59	0.74
8	A'	596	571	0.47	0.54	0.60	0.75
9	A'	454	435	33.39	1.22	0.28	0.44
10	A'	176	168	7.57	0.21	0.68	0.81
11	A'	136	130	9.72	7.57	0.72	0.84
12	A"	2364	2265	34.74	186.95	0.75	0.86
13	A"	1240	1188	0.94	10.62	0.75	0.86
14	A"	739	708	77.74	0.54	0.75	0.86
15	A"	637	610	4.88	0.72	0.75	0.86
16	A"	422	405	7.41	2.49	0.75	0.86
17	A"	397	381	0.64	0.16	0.75	0.86
18	A"	132	127	0.00	8.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.273	0.000
N3	0.126	2.458	0.000
C4	-0.006	-0.759	1.238
C5	-0.006	-0.759	-1.238
N6	-0.006	-1.320	2.242
N7	-0.006	-1.320	-2.242
H8	-0.647	3.113	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3344	2.5227	1.4208	1.4208	2.5711	2.5711	3.2383
C2	1.3344		1.1922	2.3792	2.3792	3.4279	3.4279	1.9484
N3	2.5227	1.1922		3.4491	3.4491	4.3952	4.3952	1.0134
C4	1.4208	2.3792	3.4491		2.4757	1.1503	3.5247	4.1149
C5	1.4208	2.3792	3.4491	2.4757		3.5247	1.1503	4.1149
N6	2.5711	3.4279	4.3952	1.1503	3.5247		4.4836	5.0089
N7	2.5711	3.4279	4.3952	3.5247	1.1503	4.4836		5.0089
H8	3.2383	1.9484	1.0134	4.1149	4.1149	5.0089	5.0089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.647	C1	C4	N6	179.823
C1	C5	N7	179.823	C2	C1	C4	119.397
C2	C1	C5	119.397	C2	N3	H8	123.908
C4	C1	C5	121.207

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

using model chemistry: mPW1PW91/aug-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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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	1.016
2	C	0.195
3	N	-0.446
4	C	0.137
5	C	0.137
6	N	-0.607
7	N	-0.607
8	H	0.174

	x	y	z	Total
	-1.265	5.383	0.000	5.530
CHELPG
AIM
ESP

	x	y	z
x	5.695	0.019	0.000
y	0.019	13.156	0.000
z	0.000	0.000	10.568

<r²>	208.453
(<r²>)^1/2	14.438

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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