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	hartrees
Energy at 0K	-316.964466
Energy at 298.15K
HF Energy	-316.964466
Nuclear repulsion energy	212.315617

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	3071	3071	13.50	87.73	0.17	0.29
2	A₁	2414	2414	0.00	79.98	0.06	0.12
3	A₁	871	871	9.85	7.87	0.16	0.28
4	A₁	594	594	0.08	3.63	0.75	0.86
5	A₁	173	173	17.91	3.44	0.70	0.83
6	A₂	368	368	0.00	0.00	0.75	0.86
7	E	2411	2411	0.15	26.63	0.75	0.86
7	E	2411	2411	0.15	26.64	0.75	0.86
8	E	1338	1338	0.20	4.81	0.75	0.86
8	E	1337	1337	0.20	4.80	0.75	0.86
9	E	1063	1063	29.46	3.45	0.75	0.86
9	E	1063	1063	29.37	3.45	0.75	0.86
10	E	594	594	0.06	3.79	0.00	0.00
10	E	594	594	0.08	3.62	0.75	0.86
11	E	374	374	0.00	5.25	0.75	0.86
11	E	373	373	0.00	5.26	0.75	0.86
12	E	136	136	6.00	6.30	0.75	0.86
12	E	136	136	6.00	6.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
H2	0.000	0.000	1.610
C3	0.000	1.404	0.062
C4	1.216	-0.702	0.062
C5	-1.216	-0.702	0.062
N6	0.000	2.517	-0.275
N7	2.179	-1.258	-0.275
N8	-2.179	-1.258	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1001	1.4740	1.4740	1.4740	2.6364	2.6364	2.6364
H2	1.1001		2.0903	2.0903	2.0903	3.1446	3.1446	3.1446
C3	1.4740	2.0903		2.4321	2.4321	1.1624	3.4573	3.4573
C4	1.4740	2.0903	2.4321		2.4321	3.4573	1.1624	3.4573
C5	1.4740	2.0903	2.4321	2.4321		3.4573	3.4573	1.1624
N6	2.6364	3.1446	1.1624	3.4573	3.4573		4.3590	4.3590
N7	2.6364	3.1446	3.4573	1.1624	3.4573	4.3590		4.3590
N8	2.6364	3.1446	3.4573	3.4573	1.1624	4.3590	4.3590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.142	C1	C4	N7	179.142
C1	C5	N8	179.142	H2	C1	C3	107.711
H2	C1	C4	107.711	H2	C1	C5	107.711
C3	C1	C4	111.173	C3	C1	C5	111.173
C4	C1	C5	111.173

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	-0.218
2	H	0.325
3	C	0.153
4	C	0.153
5	C	0.153
6	N	-0.188
7	N	-0.188
8	N	-0.188

	x	y	z
x	7.487	0.000	0.000
y	0.000	7.486	-0.000
z	0.000	-0.000	4.263

<r²>	202.437
(<r²>)^1/2	14.228

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)