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	hartrees
Energy at 0K	-317.023479
Energy at 298.15K
HF Energy	-317.023479
Nuclear repulsion energy	211.226516

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	2970	2970	6.77	94.73	0.10	0.17
2	A₁	2294	2294	0.29	186.58	0.04	0.08
3	A₁	810	810	5.44	8.49	0.06	0.11
4	A₁	553	553	0.13	6.38	0.00	0.01
5	A₁	155	155	21.25	2.11	0.67	0.80
6	A₂	330	330	0.00	0.00	0.75	0.86
7	E	2287	2287	1.75	34.43	0.75	0.86
7	E	2287	2287	1.75	34.46	0.75	0.86
8	E	1228	1228	3.81	2.95	0.75	0.86
8	E	1228	1228	3.81	2.96	0.75	0.86
9	E	993	993	15.47	1.25	0.75	0.86
9	E	993	993	15.47	1.25	0.75	0.86
10	E	549	549	0.04	1.14	0.75	0.86
10	E	549	549	0.04	1.14	0.75	0.86
11	E	330	330	0.13	1.93	0.75	0.86
11	E	330	330	0.13	1.94	0.75	0.86
12	E	123	123	6.54	4.14	0.75	0.86
12	E	123	123	6.54	4.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
H2	0.000	0.000	1.618
C3	0.000	1.412	0.060
C4	1.223	-0.706	0.060
C5	-1.223	-0.706	0.060
N6	0.000	2.531	-0.274
N7	2.192	-1.265	-0.274
N8	-2.192	-1.265	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1081	1.4818	1.4818	1.4818	2.6494	2.6494	2.6494
H2	1.1081		2.1024	2.1024	2.1024	3.1597	3.1597	3.1597
C3	1.4818	2.1024		2.4455	2.4455	1.1677	3.4762	3.4762
C4	1.4818	2.1024	2.4455		2.4455	3.4762	1.1677	3.4762
C5	1.4818	2.1024	2.4455	2.4455		3.4762	3.4762	1.1677
N6	2.6494	3.1597	1.1677	3.4762	3.4762		4.3836	4.3836
N7	2.6494	3.1597	3.4762	1.1677	3.4762	4.3836		4.3836
N8	2.6494	3.1597	3.4762	3.4762	1.1677	4.3836	4.3836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.955	C1	C4	N7	178.955
C1	C5	N8	178.955	H2	C1	C3	107.663
H2	C1	C4	107.663	H2	C1	C5	107.663
C3	C1	C4	111.217	C3	C1	C5	111.217
C4	C1	C5	111.217

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

using model chemistry: B97D3/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	1.349
2	H	0.019
3	C	-0.259
4	C	-0.259
5	C	-0.259
6	N	-0.197
7	N	-0.197
8	N	-0.197

<r²>	204.371
(<r²>)^1/2	14.296

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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