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	hartrees
Energy at 0K	-317.085861
Energy at 298.15K
HF Energy	-317.085861
Nuclear repulsion energy	212.580610

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	2956	2917	8.14	89.63	0.10	0.18
2	A₁	2304	2274	0.29	188.07	0.04	0.08
3	A₁	817	806	4.79	7.45	0.06	0.11
4	A₁	558	551	0.31	6.14	0.00	0.00
5	A₁	160	158	22.41	2.02	0.67	0.80
6	A₂	342	338	0.00	0.00	0.75	0.86
7	E	2295	2265	1.62	34.13	0.75	0.86
7	E	2295	2265	1.62	34.09	0.75	0.86
8	E	1248	1232	3.09	2.77	0.75	0.86
8	E	1248	1232	3.09	2.76	0.75	0.86
9	E	992	979	15.08	1.10	0.75	0.86
9	E	992	979	15.08	1.10	0.75	0.86
10	E	559	552	0.00	1.23	0.75	0.86
10	E	559	552	0.00	1.25	0.75	0.86
11	E	341	336	0.18	2.07	0.75	0.86
11	E	341	336	0.18	2.08	0.75	0.86
12	E	127	126	6.84	3.99	0.75	0.86
12	E	127	126	6.84	3.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
H2	0.000	0.000	1.607
C3	0.000	1.406	0.058
C4	1.218	-0.703	0.058
C5	-1.218	-0.703	0.058
N6	0.000	2.515	-0.271
N7	2.178	-1.257	-0.271
N8	-2.178	-1.257	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1016	1.4758	1.4758	1.4758	2.6322	2.6322	2.6322
H2	1.1016		2.0922	2.0922	2.0922	3.1391	3.1391	3.1391
C3	1.4758	2.0922		2.4359	2.4359	1.1565	3.4567	3.4567
C4	1.4758	2.0922	2.4359		2.4359	3.4567	1.1565	3.4567
C5	1.4758	2.0922	2.4359	2.4359		3.4567	3.4567	1.1565
N6	2.6322	3.1391	1.1565	3.4567	3.4567		4.3561	4.3561
N7	2.6322	3.1391	3.4567	1.1565	3.4567	4.3561		4.3561
N8	2.6322	3.1391	3.4567	3.4567	1.1565	4.3561	4.3561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.904	C1	C4	N7	178.904
C1	C5	N8	178.904	H2	C1	C3	107.646
H2	C1	C4	107.646	H2	C1	C5	107.646
C3	C1	C4	111.233	C3	C1	C5	111.233
C4	C1	C5	111.233

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

using model chemistry: B97D3/6-311+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	0.512
2	H	0.184
3	C	0.787
4	C	0.787
5	C	0.787
6	N	-1.020
7	N	-1.020
8	N	-1.020

	x	y	z	Total
	0.000	0.000	2.735	2.735
CHELPG
AIM
ESP

<r²>	202.253
(<r²>)^1/2	14.222

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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