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	hartrees
Energy at 0K	-317.174155
Energy at 298.15K
HF Energy	-317.174155
Nuclear repulsion energy	213.988530

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	3053	3053	14.38	77.89	0.10	0.17
2	A₁	2421	2421	0.05	158.44	0.04	0.07
3	A₁	848	848	4.63	6.64	0.06	0.11
4	A₁	579	579	0.75	5.13	0.00	0.00
5	A₁	170	170	25.76	1.87	0.65	0.79
6	A₂	363	363	0.00	0.00	0.75	0.86
7	E	2416	2416	0.35	29.01	0.75	0.86
7	E	2416	2416	0.35	29.04	0.75	0.86
8	E	1297	1297	3.45	2.29	0.75	0.86
8	E	1297	1297	3.49	2.29	0.75	0.86
9	E	1041	1041	18.60	0.95	0.75	0.86
9	E	1041	1041	18.57	0.93	0.75	0.86
10	E	585	585	0.15	1.65	0.75	0.86
10	E	585	585	0.15	1.65	0.75	0.86
11	E	362	362	0.39	2.17	0.75	0.86
11	E	362	362	0.40	2.17	0.75	0.86
12	E	135	135	7.99	3.71	0.75	0.86
12	E	135	135	7.99	3.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
H2	0.000	0.000	1.596
C3	0.000	1.402	0.055
C4	1.214	-0.701	0.055
C5	-1.214	-0.701	0.055
N6	0.000	2.499	-0.266
N7	2.165	-1.250	-0.266
N8	-2.165	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0956	1.4709	1.4709	1.4709	2.6144	2.6144	2.6144
H2	1.0956		2.0833	2.0833	2.0833	3.1170	3.1170	3.1170
C3	1.4709	2.0833		2.4278	2.4278	1.1438	3.4378	3.4378
C4	1.4709	2.0833	2.4278		2.4278	3.4378	1.1438	3.4378
C5	1.4709	2.0833	2.4278	2.4278		3.4378	3.4378	1.1438
N6	2.6144	3.1170	1.1438	3.4378	3.4378		4.3292	4.3292
N7	2.6144	3.1170	3.4378	1.1438	3.4378	4.3292		4.3292
N8	2.6144	3.1170	3.4378	3.4378	1.1438	4.3292	4.3292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.665	C1	C4	N7	178.665
C1	C5	N8	178.665	H2	C1	C3	107.641
H2	C1	C4	107.641	H2	C1	C5	107.641
C3	C1	C4	111.238	C3	C1	C5	111.238
C4	C1	C5	111.238

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.272
2	H	0.217
3	C	0.826
4	C	0.826
5	C	0.826
6	N	-0.989
7	N	-0.989
8	N	-0.989

	x	y	z	Total
	0.000	0.000	2.806	2.806
CHELPG
AIM
ESP

<r²>	200.258
(<r²>)^1/2	14.151

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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