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	hartrees
Energy at 0K	-317.182494
Energy at 298.15K
HF Energy	-317.182494
Nuclear repulsion energy	213.983269

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	3075	2910	17.96	83.91	0.11	0.21
2	A₁	2462	2330	0.03	134.16	0.04	0.08
3	A₁	858	812	6.14	5.80	0.12	0.22
4	A₁	586	555	0.54	3.33	0.00	0.01
5	A₁	171	162	22.93	3.03	0.72	0.84
6	A₂	371	351	0.03	0.67	0.75	0.86
7	E	2457	2325	0.25	30.02	0.75	0.86
7	E	2457	2325	0.25	30.05	0.75	0.86
8	E	1308	1238	2.34	2.97	0.75	0.86
8	E	1308	1238	2.35	2.95	0.75	0.86
9	E	1054	998	21.77	1.67	0.75	0.86
9	E	1054	997	21.70	1.66	0.75	0.86
10	E	595	563	0.07	3.06	0.75	0.86
10	E	595	563	0.07	3.07	0.75	0.86
11	E	371	351	0.17	3.18	0.75	0.86
11	E	371	351	0.21	3.85	0.75	0.86
12	E	136	129	7.40	5.56	0.75	0.86
12	E	136	129	7.39	5.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.604
C3	0.000	1.401	0.058
C4	1.213	-0.701	0.058
C5	-1.213	-0.701	0.058
N6	0.000	2.497	-0.271
N7	2.162	-1.248	-0.271
N8	-2.162	-1.248	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0957	1.4719	1.4719	1.4719	2.6156	2.6156	2.6156
H2	1.0957		2.0868	2.0868	2.0868	3.1225	3.1225	3.1225
C3	1.4719	2.0868		2.4269	2.4269	1.1438	3.4357	3.4357
C4	1.4719	2.0868	2.4269		2.4269	3.4357	1.1438	3.4357
C5	1.4719	2.0868	2.4269	2.4269		3.4357	3.4357	1.1438
N6	2.6156	3.1225	1.1438	3.4357	3.4357		4.3246	4.3246
N7	2.6156	3.1225	3.4357	1.1438	3.4357	4.3246		4.3246
N8	2.6156	3.1225	3.4357	3.4357	1.1438	4.3246	4.3246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.866	C1	C4	N7	178.866
C1	C5	N8	178.866	H2	C1	C3	107.831
H2	C1	C4	107.831	H2	C1	C5	107.831
C3	C1	C4	111.061	C3	C1	C5	111.061
C4	C1	C5	111.061

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

using model chemistry: M06-2X/TZVP

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	-0.076
2	H	0.282
3	C	0.027
4	C	0.027
5	C	0.027
6	N	-0.095
7	N	-0.095
8	N	-0.095

	x	y	z
x	8.479	0.000	0.000
y	0.000	8.480	-0.000
z	0.000	-0.000	5.211

<r²>	200.146
(<r²>)^1/2	14.147

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

using model chemistry: M06-2X/TZVP

States and conformations

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