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	hartrees
Energy at 0K	-315.069741
Energy at 298.15K
HF Energy	-314.819073
Nuclear repulsion energy	211.857883

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	3075	3075	9.69	78.59	0.20	0.33
2	A₁	2284	2284	1.06	47.74	0.06	0.12
3	A₁	868	868	10.32	7.57	0.17	0.29
4	A₁	594	594	0.05	3.95	0.00	0.00
5	A₁	195	195	14.45	2.78	0.71	0.83
6	A₂	441	441	0.00	0.00	0.75	0.86
7	E	2280	2280	7.80	17.70	0.75	0.86
7	E	2280	2280	7.80	17.70	0.75	0.86
8	E	1350	1350	0.03	5.19	0.75	0.86
8	E	1350	1350	0.03	5.19	0.75	0.86
9	E	1022	1022	21.82	3.70	0.75	0.86
9	E	1022	1022	21.82	3.70	0.75	0.86
10	E	629	629	0.09	2.90	0.75	0.86
10	E	629	629	0.09	2.90	0.75	0.86
11	E	438	438	0.02	3.66	0.75	0.86
11	E	438	438	0.02	3.66	0.75	0.86
12	E	157	157	4.96	4.79	0.75	0.86
12	E	157	157	4.96	4.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.537
H2	0.000	0.000	1.637
C3	0.000	1.400	0.070
C4	1.212	-0.700	0.070
C5	-1.212	-0.700	0.070
N6	0.000	2.514	-0.291
N7	2.177	-1.257	-0.291
N8	-2.177	-1.257	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0997	1.4755	1.4755	1.4755	2.6465	2.6465	2.6465
H2	1.0997		2.1009	2.1009	2.1009	3.1678	3.1678	3.1678
C3	1.4755	2.1009		2.4241	2.4241	1.1710	3.4532	3.4532
C4	1.4755	2.1009	2.4241		2.4241	3.4532	1.1710	3.4532
C5	1.4755	2.1009	2.4241	2.4241		3.4532	3.4532	1.1710
N6	2.6465	3.1678	1.1710	3.4532	3.4532		4.3535	4.3535
N7	2.6465	3.1678	3.4532	1.1710	3.4532	4.3535		4.3535
N8	2.6465	3.1678	3.4532	3.4532	1.1710	4.3535	4.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.503	C1	C4	N7	179.503
C1	C5	N8	179.503	H2	C1	C3	108.459
H2	C1	C4	108.459	H2	C1	C5	108.459
C3	C1	C4	110.465	C3	C1	C5	110.465
C4	C1	C5	110.465

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

using model chemistry: B2PLYP/3-21G*

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	-0.481
2	H	0.356
3	C	0.437
4	C	0.437
5	C	0.437
6	N	-0.395
7	N	-0.395
8	N	-0.395

<r²>	202.023
(<r²>)^1/2	14.213

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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