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	hartrees
Energy at 0K	-317.233836
Energy at 298.15K
HF Energy	-317.233836
Nuclear repulsion energy	211.745023

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	2919	2903	9.09	89.07	0.10	0.18
2	A₁	2280	2268	0.19	185.47	0.04	0.08
3	A₁	808	803	4.70	6.83	0.06	0.12
4	A₁	550	547	0.33	6.19	0.00	0.01
5	A₁	162	161	22.75	2.01	0.67	0.80
6	A₂	340	338	0.00	0.00	0.75	0.86
7	E	2270	2258	1.73	34.25	0.75	0.86
7	E	2270	2258	1.73	34.24	0.75	0.86
8	E	1244	1237	3.02	2.86	0.75	0.86
8	E	1244	1237	3.03	2.86	0.75	0.86
9	E	974	969	16.47	1.04	0.75	0.86
9	E	974	969	16.48	1.04	0.75	0.86
10	E	552	549	0.00	1.15	0.75	0.86
10	E	552	549	0.00	1.15	0.75	0.86
11	E	338	336	0.16	2.14	0.75	0.86
11	E	338	336	0.16	2.14	0.75	0.86
12	E	129	128	6.91	4.05	0.75	0.86
12	E	129	128	6.91	4.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
H2	0.000	0.000	1.602
C3	0.000	1.414	0.054
C4	1.225	-0.707	0.054
C5	-1.225	-0.707	0.054
N6	0.000	2.529	-0.265
N7	2.190	-1.264	-0.265
N8	-2.190	-1.264	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1045	1.4821	1.4821	1.4821	2.6412	2.6412	2.6412
H2	1.1045		2.0967	2.0967	2.0967	3.1435	3.1435	3.1435
C3	1.4821	2.0967		2.4496	2.4496	1.1593	3.4745	3.4745
C4	1.4821	2.0967	2.4496		2.4496	3.4745	1.1593	3.4745
C5	1.4821	2.0967	2.4496	2.4496		3.4745	3.4745	1.1593
N6	2.6412	3.1435	1.1593	3.4745	3.4745		4.3797	4.3797
N7	2.6412	3.1435	3.4745	1.1593	3.4745	4.3797		4.3797
N8	2.6412	3.1435	3.4745	3.4745	1.1593	4.3797	4.3797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.599	C1	C4	N7	178.599
C1	C5	N8	178.599	H2	C1	C3	107.406
H2	C1	C4	107.406	H2	C1	C5	107.406
C3	C1	C4	111.455	C3	C1	C5	111.455
C4	C1	C5	111.455

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.261
2	H	0.234
3	C	0.731
4	C	0.731
5	C	0.731
6	N	-0.896
7	N	-0.896
8	N	-0.896

	x	y	z	Total
	0.000	0.000	2.690	2.690
CHELPG
AIM
ESP

<r²>	204.334
(<r²>)^1/2	14.295

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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