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	hartrees
Energy at 0K	-317.074952
Energy at 298.15K
HF Energy	-317.074952
Nuclear repulsion energy	212.978956

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	3082	2929	14.13	87.89	0.17	0.29
2	A₁	2465	2343	0.01	90.56	0.07	0.12
3	A₁	860	817	5.70	6.66	0.12	0.22
4	A₁	582	553	0.51	2.79	0.01	0.01
5	A₁	168	160	21.23	3.03	0.71	0.83
6	A₂	366	348	0.00	0.00	0.75	0.86
7	E	2462	2339	0.45	31.12	0.75	0.86
7	E	2462	2339	0.44	31.14	0.75	0.86
8	E	1300	1235	2.56	3.92	0.75	0.86
8	E	1300	1235	2.57	3.92	0.75	0.86
9	E	1054	1002	21.02	2.42	0.75	0.86
9	E	1054	1002	20.95	2.42	0.75	0.86
10	E	585	556	0.03	2.96	0.75	0.86
10	E	585	556	0.03	2.96	0.75	0.86
11	E	369	351	0.22	4.20	0.75	0.86
11	E	369	351	0.22	4.21	0.75	0.86
12	E	132	126	6.92	5.49	0.75	0.86
12	E	132	126	6.91	5.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.514
H2	0.000	0.000	1.613
C3	0.000	1.404	0.060
C4	1.216	-0.702	0.060
C5	-1.216	-0.702	0.060
N6	0.000	2.507	-0.275
N7	2.171	-1.254	-0.275
N8	-2.171	-1.254	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0983	1.4760	1.4760	1.4760	2.6288	2.6288	2.6288
H2	1.0983		2.0936	2.0936	2.0936	3.1386	3.1386	3.1386
C3	1.4760	2.0936		2.4323	2.4323	1.1529	3.4485	3.4485
C4	1.4760	2.0936	2.4323		2.4323	3.4485	1.1529	3.4485
C5	1.4760	2.0936	2.4323	2.4323		3.4485	3.4485	1.1529
N6	2.6288	3.1386	1.1529	3.4485	3.4485		4.3429	4.3429
N7	2.6288	3.1386	3.4485	1.1529	3.4485	4.3429		4.3429
N8	2.6288	3.1386	3.4485	3.4485	1.1529	4.3429	4.3429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.961	C1	C4	N7	178.961
C1	C5	N8	178.961	H2	C1	C3	107.933
H2	C1	C4	107.933	H2	C1	C5	107.933
C3	C1	C4	110.964	C3	C1	C5	110.964
C4	C1	C5	110.964

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

using model chemistry: M06-2X/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	-0.215
2	H	0.285
3	C	0.371
4	C	0.371
5	C	0.371
6	N	-0.394
7	N	-0.394
8	N	-0.394

	x	y	z
x	7.713	0.000	0.000
y	0.000	7.712	-0.000
z	0.000	-0.000	4.518

<r²>	200.887
(<r²>)^1/2	14.173

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

using model chemistry: M06-2X/6-31G**

States and conformations

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