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	hartrees
Energy at 0K	-317.064778
Energy at 298.15K
HF Energy	-317.064778
Nuclear repulsion energy	212.465223

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'	3564	3403	112.32	419.06	0.31	0.48
2	A'	2396	2287	10.22	194.86	0.13	0.22
3	A'	2202	2103	566.03	9.26	0.32	0.48
4	A'	1365	1303	3.65	42.30	0.22	0.36
5	A'	849	811	478.76	10.08	0.75	0.86
6	A'	667	637	2.87	12.91	0.11	0.19
7	A'	629	601	16.10	6.24	0.71	0.83
8	A'	591	564	0.32	0.13	0.32	0.49
9	A'	442	422	33.23	1.26	0.46	0.63
10	A'	175	167	7.39	0.22	0.71	0.83
11	A'	134	128	8.47	9.39	0.73	0.84
12	A"	2386	2278	26.87	170.74	0.75	0.86
13	A"	1251	1195	1.27	7.24	0.75	0.86
14	A"	745	711	96.92	1.31	0.75	0.86
15	A"	629	600	2.66	1.23	0.75	0.86
16	A"	426	406	9.01	6.64	0.75	0.86
17	A"	391	373	0.44	0.25	0.75	0.86
18	A"	130	124	0.01	10.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.278	0.000
N3	0.128	2.472	0.000
C4	-0.006	-0.761	1.241
C5	-0.006	-0.761	-1.241
N6	-0.006	-1.327	2.253
N7	-0.006	-1.327	-2.253
H8	-0.659	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3391	2.5365	1.4246	1.4246	2.5840	2.5840	3.2433
C2	1.3391		1.2014	2.3866	2.3866	3.4440	3.4440	1.9504
N3	2.5365	1.2014		3.4651	3.4651	4.4187	4.4187	1.0170
C4	1.4246	2.3866	3.4651		2.4820	1.1594	3.5392	4.1223
C5	1.4246	2.3866	3.4651	2.4820		3.5392	1.1594	4.1223
N6	2.5840	3.4440	4.4187	1.1594	3.5392		4.5052	5.0240
N7	2.5840	3.4440	4.4187	3.5392	1.1594	4.5052		5.0240
H8	3.2433	1.9504	1.0170	4.1223	4.1223	5.0240	5.0240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.581	C1	C4	N6	179.845
C1	C5	N7	179.845	C2	C1	C4	119.407
C2	C1	C5	119.407	C2	N3	H8	122.869
C4	C1	C5	121.185

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

using model chemistry: B1B95/6-31G**

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	-0.040
2	C	0.476
3	N	-0.626
4	C	0.340
5	C	0.340
6	N	-0.441
7	N	-0.441
8	H	0.393

	x	y	z	Total
	-1.457	5.229	0.000	5.428
CHELPG
AIM
ESP

	x	y	z
x	3.530	-0.038	0.000
y	-0.038	11.635	0.000
z	0.000	0.000	8.879

<r²>	209.489
(<r²>)^1/2	14.474

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

using model chemistry: B1B95/6-31G**

States and conformations

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