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	hartrees
Energy at 0K	-317.202717
Energy at 298.15K
HF Energy	-317.202717
Nuclear repulsion energy	212.111640

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	3029	2916	11.63	90.00	0.11	0.21
2	A₁	2385	2296	0.05	160.47	0.04	0.08
3	A₁	838	807	6.72	7.11	0.10	0.19
4	A₁	568	547	0.24	4.26	0.00	0.00
5	A₁	167	161	23.00	2.82	0.68	0.81
6	A₂	351	338	0.00	0.00	0.75	0.86
7	E	2378	2289	0.58	33.27	0.75	0.86
7	E	2378	2289	0.58	33.29	0.75	0.86
8	E	1287	1239	4.08	3.54	0.75	0.86
8	E	1287	1239	4.09	3.54	0.75	0.86
9	E	1023	985	22.78	1.49	0.75	0.86
9	E	1023	985	22.78	1.49	0.75	0.86
10	E	569	548	0.02	2.70	0.75	0.86
10	E	569	548	0.02	2.70	0.75	0.86
11	E	353	340	0.13	3.92	0.75	0.86
11	E	353	340	0.13	3.91	0.75	0.86
12	E	131	127	7.17	5.53	0.75	0.86
12	E	131	127	7.17	5.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.499
H2	0.000	0.000	1.600
C3	0.000	1.410	0.055
C4	1.221	-0.705	0.055
C5	-1.221	-0.705	0.055
N6	0.000	2.524	-0.266
N7	2.186	-1.262	-0.266
N8	-2.186	-1.262	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1011	1.4787	1.4787	1.4787	2.6372	2.6372	2.6372
H2	1.1011		2.0924	2.0924	2.0924	3.1388	3.1388	3.1388
C3	1.4787	2.0924		2.4427	2.4427	1.1586	3.4670	3.4670
C4	1.4787	2.0924	2.4427		2.4428	3.4670	1.1586	3.4670
C5	1.4787	2.0924	2.4427	2.4428		3.4670	3.4670	1.1586
N6	2.6372	3.1388	1.1586	3.4670	3.4670		4.3711	4.3711
N7	2.6372	3.1388	3.4670	1.1586	3.4670	4.3711		4.3711
N8	2.6372	3.1388	3.4670	3.4670	1.1586	4.3711	4.3711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.573	C1	C4	N7	178.573
C1	C5	N8	178.573	H2	C1	C3	107.497
H2	C1	C4	107.497	H2	C1	C5	107.497
C3	C1	C4	111.371	C3	C1	C5	111.371
C4	C1	C5	111.371

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

using model chemistry: B3LYPultrafine/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	0.216
2	H	0.271
3	C	0.246
4	C	0.246
5	C	0.246
6	N	-0.408
7	N	-0.408
8	N	-0.408

	x	y	z	Total
	0.000	0.000	2.780	2.780
CHELPG
AIM
ESP

<r²>	203.618
(<r²>)^1/2	14.269

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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