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	hartrees
Energy at 0K	-317.187840
Energy at 298.15K
HF Energy	-317.187840
Nuclear repulsion energy	214.302216

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	3051	3051	14.46	85.06	0.11	0.19
2	A₁	2418	2418	0.04	143.20	0.05	0.09
3	A₁	847	847	4.43	6.32	0.09	0.16
4	A₁	580	580	0.60	4.12	0.00	0.00
5	A₁	169	169	24.07	2.34	0.70	0.82
6	A₂	366	366	0.00	0.00	0.75	0.86
7	E	2412	2412	0.44	32.48	0.75	0.86
7	E	2412	2412	0.44	32.48	0.75	0.86
8	E	1286	1286	3.06	2.60	0.75	0.86
8	E	1286	1286	3.06	2.59	0.75	0.86
9	E	1044	1044	16.42	1.22	0.75	0.86
9	E	1044	1044	16.42	1.22	0.75	0.86
10	E	583	583	0.04	1.99	0.75	0.86
10	E	583	583	0.04	1.99	0.75	0.86
11	E	364	364	0.29	2.65	0.75	0.86
11	E	364	364	0.29	2.65	0.75	0.86
12	E	133	133	7.52	4.37	0.75	0.86
12	E	133	133	7.52	4.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.592
C3	0.000	1.398	0.056
C4	1.211	-0.699	0.056
C5	-1.211	-0.699	0.056
N6	0.000	2.496	-0.265
N7	2.162	-1.248	-0.265
N8	-2.162	-1.248	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0948	1.4659	1.4659	1.4659	2.6102	2.6102	2.6102
H2	1.0948		2.0769	2.0769	2.0769	3.1113	3.1113	3.1113
C3	1.4659	2.0769		2.4212	2.4212	1.1444	3.4320	3.4320
C4	1.4659	2.0769	2.4212		2.4212	3.4320	1.1444	3.4320
C5	1.4659	2.0769	2.4212	2.4212		3.4320	3.4320	1.1444
N6	2.6102	3.1113	1.1444	3.4320	3.4320		4.3239	4.3239
N7	2.6102	3.1113	3.4320	1.1444	3.4320	4.3239		4.3239
N8	2.6102	3.1113	3.4320	3.4320	1.1444	4.3239	4.3239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.761	C1	C4	N7	178.761
C1	C5	N8	178.761	H2	C1	C3	107.519
H2	C1	C4	107.519	H2	C1	C5	107.519
C3	C1	C4	111.351	C3	C1	C5	111.351
C4	C1	C5	111.351

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

using model chemistry: B1B95/Def2TZVPP

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	0.341
2	H	0.171
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	N	0.021
7	N	0.021
8	N	0.021

	x	y	z	Total
	0.000	0.000	2.755	2.755
CHELPG
AIM
ESP

<r²>	199.513
(<r²>)^1/2	14.125

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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