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	hartrees
Energy at 0K	-315.348621
Energy at 298.15K
HF Energy	-315.348621
Nuclear repulsion energy	214.586734

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	3235	2920	10.09	77.38	0.18	0.30
2	A₁	2649	2391	0.11	93.17	0.06	0.12
3	A₁	923	833	7.79	7.35	0.17	0.30
4	A₁	619	558	1.69	3.08	0.01	0.02
5	A₁	189	171	29.00	3.07	0.70	0.83
6	A₂	405	366	0.00	0.00	0.75	0.86
7	E	2645	2388	0.33	29.58	0.75	0.86
7	E	2645	2388	0.33	29.58	0.75	0.86
8	E	1424	1285	6.20	3.19	0.75	0.86
8	E	1424	1285	6.20	3.19	0.75	0.86
9	E	1115	1006	35.07	3.38	0.75	0.86
9	E	1115	1006	35.07	3.38	0.75	0.86
10	E	638	576	0.67	4.32	0.75	0.86
10	E	638	576	0.67	4.32	0.75	0.86
11	E	406	367	0.76	5.17	0.75	0.86
11	E	406	367	0.76	5.17	0.75	0.86
12	E	149	135	9.30	5.64	0.75	0.86
12	E	149	135	9.30	5.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
H2	0.000	0.000	1.593
C3	0.000	1.406	0.055
C4	1.217	-0.703	0.055
C5	-1.217	-0.703	0.055
N6	0.000	2.491	-0.268
N7	2.157	-1.245	-0.268
N8	-2.157	-1.245	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0859	1.4767	1.4767	1.4767	2.6085	2.6085	2.6085
H2	1.0859		2.0838	2.0838	2.0838	3.1091	3.1091	3.1091
C3	1.4767	2.0838		2.4348	2.4348	1.1319	3.4329	3.4329
C4	1.4767	2.0838	2.4348		2.4348	3.4329	1.1319	3.4329
C5	1.4767	2.0838	2.4348	2.4348		3.4329	3.4329	1.1319
N6	2.6085	3.1091	1.1319	3.4329	3.4329		4.3141	4.3141
N7	2.6085	3.1091	3.4329	1.1319	3.4329	4.3141		4.3141
N8	2.6085	3.1091	3.4329	3.4329	1.1319	4.3141	4.3141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.715	C1	C4	N7	178.715
C1	C5	N8	178.715	H2	C1	C3	107.839
H2	C1	C4	107.839	H2	C1	C5	107.839
C3	C1	C4	111.053	C3	C1	C5	111.053
C4	C1	C5	111.053

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

using model chemistry: HF/6-31G**

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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Number	Element	Mulliken
1	C	-0.162
2	H	0.292
3	C	0.342
4	C	0.342
5	C	0.342
6	N	-0.385
7	N	-0.385
8	N	-0.385

<r²>	199.790
(<r²>)^1/2	14.135

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

using model chemistry: HF/6-31G**

States and conformations

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