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	hartrees
Energy at 0K	-317.080381
Energy at 298.15K
HF Energy	-316.689418
Nuclear repulsion energy	212.995701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3057	3057	11.54	83.69	0.11	0.20
2	A₁	2306	2306	0.43	119.01	0.04	0.08
3	A₁	843	843	5.80	6.86	0.09	0.16
4	A₁	572	572	0.35	4.43	0.00	0.00
5	A₁	166	166	23.50	2.32	0.70	0.82
6	A₂	353	353	0.00	0.00	0.75	0.86
7	E	2303	2303	4.71	26.63	0.75	0.86
7	E	2303	2303	4.71	26.63	0.75	0.86
8	E	1300	1300	3.22	2.54	0.75	0.86
8	E	1300	1300	3.22	2.54	0.75	0.86
9	E	1031	1031	17.34	1.50	0.75	0.86
9	E	1031	1031	17.34	1.50	0.75	0.86
10	E	575	575	0.01	1.83	0.75	0.86
10	E	575	575	0.01	1.83	0.75	0.86
11	E	350	350	0.29	2.53	0.75	0.86
11	E	350	350	0.29	2.53	0.75	0.86
12	E	132	132	7.43	4.36	0.75	0.86
12	E	132	132	7.43	4.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
H2	0.000	0.000	1.600
C3	0.000	1.403	0.058
C4	1.215	-0.701	0.058
C5	-1.215	-0.701	0.058
N6	0.000	2.510	-0.271
N7	2.174	-1.255	-0.271
N8	-2.174	-1.255	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0943	1.4721	1.4721	1.4721	2.6276	2.6276	2.6276
H2	1.0943		2.0841	2.0841	2.0841	3.1305	3.1305	3.1305
C3	1.4721	2.0841		2.4293	2.4293	1.1556	3.4493	3.4493
C4	1.4721	2.0841	2.4293		2.4293	3.4493	1.1556	3.4493
C5	1.4721	2.0841	2.4293	2.4293		3.4493	3.4493	1.1556
N6	2.6276	3.1305	1.1556	3.4493	3.4493		4.3481	4.3481
N7	2.6276	3.1305	3.4493	1.1556	3.4493	4.3481		4.3481
N8	2.6276	3.1305	3.4493	3.4493	1.1556	4.3481	4.3481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.841	C1	C4	N7	178.841
C1	C5	N8	178.841	H2	C1	C3	107.688
H2	C1	C4	107.688	H2	C1	C5	107.688
C3	C1	C4	111.194	C3	C1	C5	111.194
C4	C1	C5	111.194

All results from a given calculation for CH(CN)₃ (tricyanomethane)

using model chemistry: B2PLYP/Def2TZVPP

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	0.321
2	H	0.164
3	C	-0.182
4	C	-0.182
5	C	-0.182
6	N	0.020
7	N	0.020
8	N	0.020

	x	y	z	Total
	0.000	0.000	2.773	2.773
CHELPG
AIM
ESP

<r²>	201.733
(<r²>)^1/2	14.203

All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH(CN)₃ (tricyanomethane)