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	hartrees
Energy at 0K	-317.215373
Energy at 298.15K
HF Energy	-317.215373
Nuclear repulsion energy	214.050460

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	3044	3044	14.55	84.09	0.11	0.19
2	A₁	2414	2414	0.05	145.78	0.05	0.09
3	A₁	849	849	4.46	6.15	0.09	0.17
4	A₁	581	581	0.61	4.14	0.00	0.00
5	A₁	170	170	24.14	2.32	0.70	0.82
6	A₂	367	367	0.00	0.00	0.75	0.86
7	E	2408	2408	0.53	32.98	0.75	0.86
7	E	2408	2408	0.53	33.00	0.75	0.86
8	E	1290	1290	3.03	2.55	0.75	0.86
8	E	1290	1290	3.03	2.55	0.75	0.86
9	E	1044	1044	16.87	1.18	0.75	0.86
9	E	1044	1044	16.87	1.18	0.75	0.86
10	E	586	586	0.04	2.04	0.75	0.86
10	E	586	586	0.04	2.04	0.75	0.86
11	E	365	365	0.28	2.66	0.75	0.86
11	E	365	365	0.28	2.66	0.75	0.86
12	E	134	134	7.54	4.35	0.75	0.86
12	E	134	134	7.54	4.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.593
C3	0.000	1.400	0.055
C4	1.212	-0.700	0.055
C5	-1.212	-0.700	0.055
N6	0.000	2.500	-0.265
N7	2.165	-1.250	-0.265
N8	-2.165	-1.250	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0971	1.4676	1.4676	1.4676	2.6130	2.6130	2.6130
H2	1.0971		2.0797	2.0797	2.0797	3.1149	3.1149	3.1149
C3	1.4676	2.0797		2.4244	2.4244	1.1456	3.4364	3.4364
C4	1.4676	2.0797	2.4244		2.4244	3.4364	1.1456	3.4364
C5	1.4676	2.0797	2.4244	2.4244		3.4364	3.4364	1.1456
N6	2.6130	3.1149	1.1456	3.4364	3.4364		4.3294	4.3294
N7	2.6130	3.1149	3.4364	1.1456	3.4364	4.3294		4.3294
N8	2.6130	3.1149	3.4364	3.4364	1.1456	4.3294	4.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.752	C1	C4	N7	178.752
C1	C5	N8	178.752	H2	C1	C3	107.490
H2	C1	C4	107.490	H2	C1	C5	107.490
C3	C1	C4	111.377	C3	C1	C5	111.377
C4	C1	C5	111.377

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

using model chemistry: mPW1PW91/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	0.420
2	H	0.140
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	N	0.070
7	N	0.070
8	N	0.070

	x	y	z	Total
	0.000	0.000	2.764	2.764
CHELPG
AIM
ESP

<r²>	199.985
(<r²>)^1/2	14.142

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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