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	hartrees
Energy at 0K	-317.265007
Energy at 298.15K
HF Energy	-317.265007
Nuclear repulsion energy	212.682074

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'	3528	3409	85.51	463.60	0.32	0.48
2	A'	2350	2271	7.65	216.01	0.12	0.21
3	A'	2158	2085	555.24	8.44	0.31	0.47
4	A'	1334	1289	4.19	43.17	0.21	0.34
5	A'	865	836	490.76	8.61	0.75	0.86
6	A'	656	634	2.52	13.98	0.10	0.18
7	A'	628	607	12.96	5.72	0.68	0.81
8	A'	595	575	0.34	0.11	0.49	0.66
9	A'	448	433	30.12	1.17	0.40	0.57
10	A'	178	172	6.66	0.25	0.71	0.83
11	A'	138	133	8.39	9.03	0.73	0.84
12	A"	2338	2259	25.98	175.43	0.75	0.86
13	A"	1220	1179	1.47	8.15	0.75	0.86
14	A"	744	719	96.44	1.09	0.75	0.86
15	A"	636	614	3.40	1.06	0.75	0.86
16	A"	426	412	8.90	5.56	0.75	0.86
17	A"	396	383	0.43	0.23	0.75	0.86
18	A"	135	131	0.00	10.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.058	0.000
C2	-0.007	1.281	0.000
N3	0.130	2.471	0.000
C4	-0.007	-0.762	1.240
C5	-0.007	-0.762	-1.240
N6	-0.007	-1.330	2.246
N7	-0.007	-1.330	-2.246
H8	-0.646	3.129	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3392	2.5333	1.4259	1.4259	2.5808	2.5808	3.2506
C2	1.3392		1.1983	2.3897	2.3897	3.4438	3.4438	1.9553
N3	2.5333	1.1983		3.4655	3.4655	4.4172	4.4172	1.0174
C4	1.4259	2.3897	3.4655		2.4808	1.1549	3.5322	4.1332
C5	1.4259	2.3897	3.4655	2.4808		3.5322	1.1549	4.1332
N6	2.5808	3.4438	4.4172	1.1549	3.5322		4.4916	5.0332
N7	2.5808	3.4438	4.4172	3.5322	1.1549	4.4916		5.0332
H8	3.2506	1.9553	1.0174	4.1332	4.1332	5.0332	5.0332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.413	C1	C4	N6	179.921
C1	C5	N7	179.921	C2	C1	C4	119.555
C2	C1	C5	119.555	C2	N3	H8	123.682
C4	C1	C5	120.889

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

using model chemistry: B3LYP/6-311G*

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	-0.007
2	C	0.379
3	N	-0.504
4	C	0.086
5	C	0.086
6	N	-0.202
7	N	-0.202
8	H	0.363

	x	y	z	Total
	-1.436	5.342	0.000	5.532
CHELPG
AIM
ESP

	x	y	z
x	3.928	-0.019	0.000
y	-0.019	12.017	0.000
z	0.000	0.000	9.203

<r²>	209.761
(<r²>)^1/2	14.483

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

using model chemistry: B3LYP/6-311G*

States and conformations

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