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	hartrees
Energy at 0K	-317.155671
Energy at 298.15K
HF Energy	-317.155671
Nuclear repulsion energy	213.634149

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	3027	2919	14.36	89.46	0.11	0.20
2	A₁	2402	2316	0.04	145.49	0.05	0.09
3	A₁	844	814	5.45	5.60	0.13	0.23
4	A₁	578	558	0.35	3.43	0.00	0.00
5	A₁	169	163	22.24	2.95	0.72	0.84
6	A₂	364	351	0.00	0.00	0.75	0.86
7	E	2395	2310	0.62	33.56	0.75	0.86
7	E	2395	2310	0.62	33.57	0.75	0.86
8	E	1287	1241	2.15	3.17	0.75	0.86
8	E	1287	1241	2.15	3.17	0.75	0.86
9	E	1036	999	19.13	1.39	0.75	0.86
9	E	1036	999	19.13	1.39	0.75	0.86
10	E	583	562	0.00	2.96	0.75	0.86
10	E	583	562	0.00	2.96	0.75	0.86
11	E	363	350	0.13	3.87	0.75	0.86
11	E	363	350	0.13	3.87	0.75	0.86
12	E	134	129	7.12	5.49	0.75	0.86
12	E	134	129	7.12	5.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.596
C3	0.000	1.402	0.056
C4	1.214	-0.701	0.056
C5	-1.214	-0.701	0.056
N6	0.000	2.505	-0.266
N7	2.169	-1.252	-0.266
N8	-2.169	-1.252	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0995	1.4692	1.4692	1.4692	2.6180	2.6180	2.6180
H2	1.0995		2.0826	2.0826	2.0826	3.1208	3.1208	3.1208
C3	1.4692	2.0826		2.4275	2.4275	1.1489	3.4425	3.4425
C4	1.4692	2.0826	2.4275		2.4275	3.4425	1.1489	3.4425
C5	1.4692	2.0826	2.4275	2.4275		3.4425	3.4425	1.1489
N6	2.6180	3.1208	1.1489	3.4425	3.4425		4.3381	4.3381
N7	2.6180	3.1208	3.4425	1.1489	3.4425	4.3381		4.3381
N8	2.6180	3.1208	3.4425	3.4425	1.1489	4.3381	4.3381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.784	C1	C4	N7	178.784
C1	C5	N8	178.784	H2	C1	C3	107.462
H2	C1	C4	107.462	H2	C1	C5	107.462
C3	C1	C4	111.404	C3	C1	C5	111.404
C4	C1	C5	111.404

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

using model chemistry: B3PW91/TZVP

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	0.004
2	H	0.243
3	C	-0.029
4	C	-0.029
5	C	-0.029
6	N	-0.053
7	N	-0.053
8	N	-0.053

<r²>	200.699
(<r²>)^1/2	14.167

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

using model chemistry: B3PW91/TZVP

States and conformations

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