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	hartrees
Energy at 0K	-313.104243
Energy at 298.15K
HF Energy	-313.104243
Nuclear repulsion energy	206.612968

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	3287	2933	20.43	50.35	0.24	0.39
2	A₁	2381	2125	4.44	42.30	0.06	0.11
3	A₁	864	771	3.08	5.00	0.10	0.19
4	A₁	572	510	0.47	2.83	0.00	0.00
5	A₁	165	147	12.03	1.98	0.71	0.83
6	A₂	362	323	0.00	0.00	0.75	0.86
7	E	2370	2115	49.90	12.41	0.75	0.86
7	E	2370	2115	49.90	12.41	0.75	0.86
8	E	1339	1195	2.32	6.51	0.75	0.86
8	E	1339	1195	2.32	6.51	0.75	0.86
9	E	1027	916	15.10	2.56	0.75	0.86
9	E	1027	916	15.10	2.56	0.75	0.86
10	E	570	509	0.00	0.98	0.75	0.86
10	E	570	509	0.00	0.98	0.75	0.86
11	E	358	319	0.02	2.20	0.75	0.86
11	E	358	319	0.02	2.20	0.75	0.86
12	E	129	115	3.97	3.38	0.75	0.86
12	E	129	115	3.97	3.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
H2	0.000	0.000	1.664
C3	0.000	1.439	0.071
C4	1.246	-0.720	0.071
C5	-1.246	-0.720	0.071
N6	0.000	2.579	-0.296
N7	2.234	-1.290	-0.296
N8	-2.234	-1.290	-0.296

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1188	1.5152	1.5152	1.5152	2.7131	2.7131	2.7131
H2	1.1188		2.1469	2.1469	2.1469	3.2394	3.2394	3.2394
C3	1.5152	2.1469		2.4925	2.4925	1.1979	3.5456	3.5456
C4	1.5152	2.1469	2.4925		2.4925	3.5456	1.1978	3.5456
C5	1.5152	2.1469	2.4925	2.4925		3.5456	3.5456	1.1978
N6	2.7131	3.2394	1.1979	3.5456	3.5456		4.4678	4.4678
N7	2.7131	3.2394	3.5456	1.1978	3.5456	4.4678		4.4678
N8	2.7131	3.2394	3.5456	3.5456	1.1978	4.4678	4.4678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.567	C1	C4	N7	179.567
C1	C5	N8	179.567	H2	C1	C3	108.245
H2	C1	C4	108.245	H2	C1	C5	108.245
C3	C1	C4	110.669	C3	C1	C5	110.669
C4	C1	C5	110.669

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

using model chemistry: B3LYP/STO-3G

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	-0.048
2	H	0.167
3	C	0.092
4	C	0.092
5	C	0.092
6	N	-0.131
7	N	-0.131
8	N	-0.131

<r²>	209.019
(<r²>)^1/2	14.457

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

using model chemistry: B3LYP/STO-3G

States and conformations

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