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	hartrees
Energy at 0K	-317.172810
Energy at 298.15K
HF Energy	-317.172810
Nuclear repulsion energy	214.337818

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	3043	3043	14.87	82.17	0.10	0.18
2	A₁	2416	2416	0.05	166.18	0.04	0.07
3	A₁	845	845	4.10	7.01	0.06	0.11
4	A₁	578	578	0.67	4.88	0.00	0.00
5	A₁	169	169	24.85	1.89	0.67	0.80
6	A₂	364	364	0.00	0.00	0.75	0.86
7	E	2410	2410	0.36	30.45	0.75	0.86
7	E	2410	2410	0.36	30.46	0.75	0.86
8	E	1283	1283	3.31	2.40	0.75	0.86
8	E	1283	1283	3.31	2.40	0.75	0.86
9	E	1042	1042	15.99	1.00	0.75	0.86
9	E	1042	1042	15.99	1.00	0.75	0.86
10	E	581	581	0.07	1.47	0.75	0.86
10	E	581	581	0.07	1.47	0.75	0.86
11	E	362	362	0.31	2.15	0.75	0.86
11	E	362	362	0.31	2.15	0.75	0.86
12	E	133	133	7.65	3.72	0.75	0.86
12	E	133	133	7.65	3.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.591
C3	0.000	1.397	0.054
C4	1.210	-0.699	0.054
C5	-1.210	-0.699	0.054
N6	0.000	2.496	-0.264
N7	2.162	-1.248	-0.264
N8	-2.162	-1.248	-0.264

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0950	1.4657	1.4657	1.4657	2.6097	2.6097	2.6097
H2	1.0950		2.0772	2.0772	2.0772	3.1104	3.1104	3.1104
C3	1.4657	2.0772		2.4205	2.4205	1.1442	3.4315	3.4315
C4	1.4657	2.0772	2.4205		2.4205	3.4315	1.1442	3.4315
C5	1.4657	2.0772	2.4205	2.4205		3.4315	3.4315	1.1442
N6	2.6097	3.1104	1.1442	3.4315	3.4315		4.3240	4.3240
N7	2.6097	3.1104	3.4315	1.1442	3.4315	4.3240		4.3240
N8	2.6097	3.1104	3.4315	3.4315	1.1442	4.3240	4.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.614	C1	C4	N7	178.614
C1	C5	N8	178.614	H2	C1	C3	107.548
H2	C1	C4	107.548	H2	C1	C5	107.548
C3	C1	C4	111.324	C3	C1	C5	111.324
C4	C1	C5	111.324

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

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.106
2	H	0.236
3	C	0.899
4	C	0.899
5	C	0.899
6	N	-1.013
7	N	-1.013
8	N	-1.013

	x	y	z	Total
	0.000	0.000	2.749	2.749
CHELPG
AIM
ESP

<r²>	199.555
(<r²>)^1/2	14.126

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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