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	hartrees
Energy at 0K	-317.147657
Energy at 298.15K
HF Energy	-317.147657
Nuclear repulsion energy	213.714723

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	3057	2924	11.78	80.42	0.13	0.23
2	A₁	2424	2318	0.01	106.79	0.06	0.11
3	A₁	851	814	6.32	6.41	0.12	0.22
4	A₁	581	556	0.33	3.23	0.00	0.01
5	A₁	171	163	22.16	2.88	0.71	0.83
6	A₂	369	353	0.00	0.00	0.75	0.86
7	E	2419	2314	0.54	31.95	0.75	0.86
7	E	2419	2314	0.54	31.95	0.75	0.86
8	E	1303	1246	2.58	2.86	0.75	0.86
8	E	1302	1246	2.62	2.85	0.75	0.86
9	E	1046	1001	21.03	1.81	0.75	0.86
9	E	1046	1001	21.03	1.81	0.75	0.86
10	E	589	563	0.04	3.00	0.75	0.86
10	E	589	563	0.04	3.01	0.75	0.86
11	E	367	351	0.18	3.98	0.75	0.86
11	E	367	351	0.18	3.97	0.75	0.86
12	E	135	129	7.26	5.29	0.75	0.86
12	E	135	129	7.27	5.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.601
C3	0.000	1.402	0.057
C4	1.214	-0.701	0.057
C5	-1.214	-0.701	0.057
N6	0.000	2.501	-0.269
N7	2.166	-1.251	-0.269
N8	-2.166	-1.251	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0974	1.4714	1.4714	1.4714	2.6182	2.6182	2.6182
H2	1.0974		2.0856	2.0856	2.0856	3.1234	3.1234	3.1234
C3	1.4714	2.0856		2.4281	2.4281	1.1469	3.4403	3.4403
C4	1.4714	2.0856	2.4281		2.4281	3.4403	1.1469	3.4403
C5	1.4714	2.0856	2.4281	2.4281		3.4403	3.4403	1.1469
N6	2.6182	3.1234	1.1469	3.4403	3.4403		4.3326	4.3326
N7	2.6182	3.1234	3.4403	1.1469	3.4403	4.3326		4.3326
N8	2.6182	3.1234	3.4403	3.4403	1.1469	4.3326	4.3326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.846	C1	C4	N7	178.846
C1	C5	N8	178.846	H2	C1	C3	107.679
H2	C1	C4	107.679	H2	C1	C5	107.679
C3	C1	C4	111.202	C3	C1	C5	111.202
C4	C1	C5	111.202

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

using model chemistry: wB97X-D/6-311G**

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	-0.154
2	H	0.266
3	C	0.152
4	C	0.152
5	C	0.152
6	N	-0.190
7	N	-0.190
8	N	-0.190

<r²>	200.328
(<r²>)^1/2	14.154

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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