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	hartrees
Energy at 0K	-317.137411
Energy at 298.15K
HF Energy	-317.137411
Nuclear repulsion energy	212.855675

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	2930	13.36	85.81	0.09	0.17
2	A₁	2405	2305	0.07	168.64	0.04	0.08
3	A₁	842	807	4.76	7.75	0.06	0.12
4	A₁	576	552	0.43	5.16	0.00	0.00
5	A₁	165	158	23.95	1.94	0.66	0.80
6	A₂	353	338	0.00	0.00	0.75	0.86
7	E	2401	2301	0.52	31.29	0.75	0.86
7	E	2401	2301	0.52	31.32	0.75	0.86
8	E	1271	1218	4.12	2.48	0.75	0.86
8	E	1271	1218	4.12	2.48	0.75	0.86
9	E	1044	1001	16.98	1.06	0.75	0.86
9	E	1044	1001	16.98	1.05	0.75	0.86
10	E	575	551	0.02	1.49	0.75	0.86
10	E	575	551	0.02	1.49	0.75	0.86
11	E	353	338	0.28	2.06	0.75	0.86
11	E	353	338	0.28	2.06	0.75	0.86
12	E	131	125	7.45	3.83	0.75	0.86
12	E	131	125	7.45	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
H2	0.000	0.000	1.604
C3	0.000	1.404	0.057
C4	1.216	-0.702	0.057
C5	-1.216	-0.702	0.057
N6	0.000	2.513	-0.268
N7	2.176	-1.257	-0.268
N8	-2.176	-1.257	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1031	1.4724	1.4724	1.4724	2.6281	2.6281	2.6281
H2	1.1031		2.0892	2.0892	2.0892	3.1337	3.1337	3.1337
C3	1.4724	2.0892		2.4315	2.4315	1.1558	3.4525	3.4525
C4	1.4724	2.0892	2.4315		2.4315	3.4525	1.1558	3.4525
C5	1.4724	2.0892	2.4315	2.4315		3.4525	3.4525	1.1558
N6	2.6281	3.1337	1.1558	3.4525	3.4525		4.3529	4.3529
N7	2.6281	3.1337	3.4525	1.1558	3.4525	4.3529		4.3529
N8	2.6281	3.1337	3.4525	3.4525	1.1558	4.3529	4.3529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.750	C1	C4	N7	178.750
C1	C5	N8	178.750	H2	C1	C3	107.561
H2	C1	C4	107.561	H2	C1	C5	107.561
C3	C1	C4	111.312	C3	C1	C5	111.312
C4	C1	C5	111.312

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.118
2	H	0.124
3	C	-0.165
4	C	-0.165
5	C	-0.165
6	N	-0.249
7	N	-0.249
8	N	-0.249

<r²>	201.886
(<r²>)^1/2	14.209

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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