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	hartrees
Energy at 0K	-317.188850
Energy at 298.15K
HF Energy	-317.188850
Nuclear repulsion energy	213.934213

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	3062	2924	14.73	80.46	0.11	0.20
2	A₁	2423	2314	0.03	136.98	0.04	0.09
3	A₁	850	812	4.94	6.15	0.10	0.18
4	A₁	581	555	0.67	4.16	0.00	0.00
5	A₁	170	162	24.88	2.40	0.70	0.82
6	A₂	366	350	0.00	0.00	0.75	0.86
7	E	2417	2309	0.43	31.17	0.75	0.86
7	E	2417	2309	0.43	31.24	0.75	0.86
8	E	1301	1243	3.17	2.45	0.75	0.86
8	E	1301	1243	3.21	2.44	0.75	0.86
9	E	1043	996	19.00	1.23	0.75	0.86
9	E	1043	996	18.97	1.22	0.75	0.86
10	E	588	561	0.10	2.22	0.75	0.86
10	E	588	561	0.10	2.21	0.75	0.86
11	E	364	348	0.34	2.80	0.75	0.86
11	E	364	348	0.35	2.78	0.75	0.86
12	E	135	129	7.80	4.49	0.75	0.86
12	E	135	129	7.81	4.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.595
C3	0.000	1.402	0.055
C4	1.214	-0.701	0.055
C5	-1.214	-0.701	0.055
N6	0.000	2.500	-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		1.0955	1.4710	1.4710	1.4710	2.6149	2.6149	2.6149
H2	1.0955		2.0827	2.0827	2.0827	3.1171	3.1171	3.1171
C3	1.4710	2.0827		2.4289	2.4289	1.1441	3.4391	3.4391
C4	1.4710	2.0827	2.4289		2.4289	3.4391	1.1441	3.4391
C5	1.4710	2.0827	2.4289	2.4289		3.4391	3.4391	1.1441
N6	2.6149	3.1171	1.1441	3.4391	3.4391		4.3306	4.3306
N7	2.6149	3.1171	3.4391	1.1441	3.4391	4.3306		4.3306
N8	2.6149	3.1171	3.4391	3.4391	1.1441	4.3306	4.3306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.751	C1	C4	N7	178.751
C1	C5	N8	178.751	H2	C1	C3	107.578
H2	C1	C4	107.578	H2	C1	C5	107.578
C3	C1	C4	111.296	C3	C1	C5	111.296
C4	C1	C5	111.296

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

using model chemistry: wB97X-D/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	0.437
2	H	0.136
3	C	-0.251
4	C	-0.251
5	C	-0.251
6	N	0.060
7	N	0.060
8	N	0.060

	x	y	z	Total
	0.000	0.000	2.801	2.801
CHELPG
AIM
ESP

<r²>	200.284
(<r²>)^1/2	14.152

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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