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	hartrees
Energy at 0K	-315.459804
Energy at 298.15K
HF Energy	-315.459804
Nuclear repulsion energy	214.229317

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	2922	2894	17.21	92.79	0.13	0.23
2	A₁	2348	2326	0.01	132.71	0.06	0.12
3	A₁	831	823	3.45	6.47	0.10	0.18
4	A₁	574	568	0.19	3.13	0.00	0.00
5	A₁	163	161	19.88	2.79	0.72	0.84
6	A₂	360	357	0.00	0.00	0.75	0.86
7	E	2344	2321	0.67	37.81	0.75	0.86
7	E	2344	2321	0.67	37.81	0.75	0.86
8	E	1240	1228	0.51	3.58	0.75	0.86
8	E	1240	1228	0.51	3.58	0.75	0.86
9	E	1034	1024	12.49	1.75	0.75	0.86
9	E	1034	1024	12.49	1.75	0.75	0.86
10	E	570	565	0.02	2.49	0.75	0.86
10	E	570	565	0.02	2.49	0.75	0.86
11	E	359	356	0.04	3.54	0.75	0.86
11	E	359	356	0.04	3.54	0.75	0.86
12	E	128	127	6.51	4.98	0.75	0.86
12	E	128	127	6.51	4.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.608
C3	0.000	1.389	0.059
C4	1.203	-0.694	0.059
C5	-1.203	-0.694	0.059
N6	0.000	2.496	-0.269
N7	2.161	-1.248	-0.269
N8	-2.161	-1.248	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1125	1.4557	1.4557	1.4557	2.6103	2.6103	2.6103
H2	1.1125		2.0803	2.0803	2.0803	3.1228	3.1228	3.1228
C3	1.4557	2.0803		2.4054	2.4054	1.1546	3.4251	3.4251
C4	1.4557	2.0803	2.4054		2.4054	3.4251	1.1546	3.4251
C5	1.4557	2.0803	2.4054	2.4054		3.4251	3.4251	1.1546
N6	2.6103	3.1228	1.1546	3.4251	3.4251		4.3229	4.3229
N7	2.6103	3.1228	3.4251	1.1546	3.4251	4.3229		4.3229
N8	2.6103	3.1228	3.4251	3.4251	1.1546	4.3229	4.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.060	C1	C4	N7	179.060
C1	C5	N8	179.060	H2	C1	C3	107.445
H2	C1	C4	107.445	H2	C1	C5	107.445
C3	C1	C4	111.420	C3	C1	C5	111.420
C4	C1	C5	111.420

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

using model chemistry: SVWN/6-311G*

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	-0.462
2	H	0.381
3	C	0.192
4	C	0.192
5	C	0.192
6	N	-0.165
7	N	-0.165
8	N	-0.165

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

using model chemistry: SVWN/6-311G*

States and conformations

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