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	hartrees
Energy at 0K	-316.919937
Energy at 298.15K
HF Energy	-316.580431
Nuclear repulsion energy	211.661192

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	3076	2929	10.98	87.77	0.12	0.21
2	A₁	2306	2196	0.39	127.26	0.04	0.08
3	A₁	843	803	8.13	7.68	0.10	0.18
4	A₁	568	541	0.08	4.40	0.00	0.00
5	A₁	165	157	22.14	2.74	0.68	0.81
6	A₂	341	325	0.00	0.00	0.75	0.86
7	E	2304	2194	4.56	26.09	0.75	0.86
7	E	2304	2194	4.56	26.09	0.75	0.86
8	E	1303	1241	4.13	3.38	0.75	0.86
8	E	1303	1241	4.13	3.38	0.75	0.86
9	E	1033	984	21.46	1.80	0.75	0.86
9	E	1033	984	21.46	1.80	0.75	0.86
10	E	564	537	0.09	2.46	0.75	0.86
10	E	564	537	0.09	2.45	0.75	0.86
11	E	343	327	0.09	3.69	0.75	0.86
11	E	343	327	0.09	3.69	0.75	0.86
12	E	130	123	7.02	5.45	0.75	0.86
12	E	130	123	7.02	5.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.603
C3	0.000	1.408	0.057
C4	1.219	-0.704	0.057
C5	-1.219	-0.704	0.057
N6	0.000	2.528	-0.269
N7	2.189	-1.264	-0.269
N8	-2.189	-1.264	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0976	1.4773	1.4773	1.4773	2.6441	2.6441	2.6441
H2	1.0976		2.0909	2.0909	2.0909	3.1459	3.1459	3.1459
C3	1.4773	2.0909		2.4380	2.4380	1.1670	3.4695	3.4695
C4	1.4773	2.0909	2.4380		2.4380	3.4695	1.1670	3.4695
C5	1.4773	2.0909	2.4380	2.4380		3.4695	3.4695	1.1670
N6	2.6441	3.1459	1.1670	3.4695	3.4695		4.3788	4.3788
N7	2.6441	3.1459	3.4695	1.1670	3.4695	4.3788		4.3788
N8	2.6441	3.1459	3.4695	3.4695	1.1670	4.3788	4.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.556	C1	C4	N7	178.556
C1	C5	N8	178.556	H2	C1	C3	107.673
H2	C1	C4	107.673	H2	C1	C5	107.673
C3	C1	C4	111.208	C3	C1	C5	111.208
C4	C1	C5	111.208

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

using model chemistry: B2PLYP/6-31+G**

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	0.276
2	H	0.273
3	C	0.175
4	C	0.175
5	C	0.175
6	N	-0.358
7	N	-0.358
8	N	-0.358

	x	y	z	Total
	0.000	0.000	2.778	2.778
CHELPG
AIM
ESP

<r²>	204.131
(<r²>)^1/2	14.287

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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