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	hartrees
Energy at 0K	-315.384813
Energy at 298.15K
HF Energy	-315.384813
Nuclear repulsion energy	214.257068

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	3232	2943	11.84	71.10	0.11	0.20
2	A₁	2622	2388	0.01	167.28	0.03	0.06
3	A₁	912	830	6.06	7.75	0.09	0.17
4	A₁	615	560	2.03	5.43	0.00	0.00
5	A₁	188	171	31.60	1.97	0.66	0.79
6	A₂	395	360	0.00	0.00	0.75	0.86
7	E	2619	2385	0.54	25.29	0.75	0.86
7	E	2619	2385	0.54	25.29	0.75	0.86
8	E	1403	1278	8.52	2.22	0.75	0.86
8	E	1403	1278	8.52	2.22	0.75	0.86
9	E	1110	1011	31.15	1.90	0.75	0.86
9	E	1110	1011	31.15	1.90	0.75	0.86
10	E	635	579	0.96	2.22	0.75	0.86
10	E	635	579	0.96	2.22	0.75	0.86
11	E	397	362	1.04	2.52	0.75	0.86
11	E	397	362	1.04	2.52	0.75	0.86
12	E	148	135	9.75	3.79	0.75	0.86
12	E	148	135	9.75	3.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.593
C3	0.000	1.409	0.053
C4	1.220	-0.704	0.053
C5	-1.220	-0.704	0.053
N6	0.000	2.496	-0.265
N7	2.162	-1.248	-0.265
N8	-2.162	-1.248	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0898	1.4789	1.4789	1.4789	2.6116	2.6116	2.6116
H2	1.0898		2.0871	2.0871	2.0871	3.1115	3.1115	3.1115
C3	1.4789	2.0871		2.4399	2.4399	1.1330	3.4399	3.4399
C4	1.4789	2.0871	2.4399		2.4399	3.4399	1.1330	3.4399
C5	1.4789	2.0871	2.4399	2.4399		3.4399	3.4399	1.1330
N6	2.6116	3.1115	1.1330	3.4399	3.4399		4.3237	4.3237
N7	2.6116	3.1115	3.4399	1.1330	3.4399	4.3237		4.3237
N8	2.6116	3.1115	3.4399	3.4399	1.1330	4.3237	4.3237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.540	C1	C4	N7	178.540
C1	C5	N8	178.540	H2	C1	C3	107.724
H2	C1	C4	107.724	H2	C1	C5	107.724
C3	C1	C4	111.161	C3	C1	C5	111.161
C4	C1	C5	111.161

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

using model chemistry: HF/aug-cc-pVDZ

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	0.968
2	H	0.242
3	C	-0.149
4	C	-0.149
5	C	-0.149
6	N	-0.254
7	N	-0.254
8	N	-0.254

<r²>	200.915
(<r²>)^1/2	14.174

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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