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	hartrees
Energy at 0K	-52.695884
Energy at 298.15K
HF Energy	-52.695884
Nuclear repulsion energy	100.167864

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	3061	2964	2.40	100.66	0.13	0.22
2	A₁	2283	2211	0.41	122.89	0.04	0.08
3	A₁	845	818	16.92	11.72	0.11	0.20
4	A₁	558	541	0.12	5.70	0.00	0.00
5	A₁	168	163	16.57	3.48	0.70	0.82
6	A₂	362	351	0.00	0.00	0.75	0.86
7	E	2280	2208	1.25	27.86	0.75	0.86
7	E	2280	2208	1.25	27.85	0.75	0.86
8	E	1298	1257	1.22	5.65	0.75	0.86
8	E	1298	1257	1.23	5.65	0.75	0.86
9	E	1017	985	35.93	4.33	0.75	0.86
9	E	1017	985	35.94	4.33	0.75	0.86
10	E	563	545	0.69	2.97	0.75	0.86
10	E	563	545	0.69	2.97	0.75	0.86
11	E	358	347	0.09	4.57	0.75	0.86
11	E	358	347	0.09	4.57	0.75	0.86
12	E	133	129	5.70	6.04	0.75	0.86
12	E	133	129	5.70	6.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.529
H2	0.000	0.000	1.634
C3	0.000	1.427	0.065
C4	1.235	-0.713	0.065
C5	-1.235	-0.713	0.065
N6	0.000	2.561	-0.284
N7	2.218	-1.281	-0.284
N8	-2.218	-1.281	-0.284

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1051	1.5001	1.5001	1.5001	2.6871	2.6871	2.6871
H2	1.1051		2.1206	2.1206	2.1206	3.1997	3.1997	3.1997
C3	1.5001	2.1206		2.4709	2.4709	1.1871	3.5171	3.5171
C4	1.5001	2.1206	2.4709		2.4709	3.5171	1.1871	3.5171
C5	1.5001	2.1206	2.4709	2.4709		3.5171	3.5171	1.1871
N6	2.6871	3.1997	1.1871	3.5171	3.5171		4.4361	4.4361
N7	2.6871	3.1997	3.5171	1.1871	3.5171	4.4361		4.4361
N8	2.6871	3.1997	3.5171	3.5171	1.1871	4.4361	4.4361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.079	C1	C4	N7	179.079
C1	C5	N8	179.079	H2	C1	C3	108.015
H2	C1	C4	108.015	H2	C1	C5	108.015
C3	C1	C4	110.887	C3	C1	C5	110.887
C4	C1	C5	110.887

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

using model chemistry: B3LYP/CEP-31G

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	0.141
2	H	0.264
3	C	-0.595
4	C	-0.595
5	C	-0.595
6	N	0.460
7	N	0.460
8	N	0.460

	x	y	z	Total
	0.000	0.000	2.994	2.994
CHELPG
AIM
ESP

<r²>	156.504
(<r²>)^1/2	12.510

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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