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	hartrees
Energy at 0K	-316.915333
Energy at 298.15K
HF Energy	-316.570381
Nuclear repulsion energy	211.900551

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	3080	3080	8.15	84.70	0.16	0.28
2	A₁	2318	2318	0.35	76.93	0.07	0.13
3	A₁	849	849	6.09	7.04	0.12	0.22
4	A₁	572	572	0.27	3.02	0.00	0.00
5	A₁	167	167	21.15	2.90	0.71	0.83
6	A₂	351	351	0.00	0.00	0.75	0.86
7	E	2316	2316	5.45	26.23	0.75	0.86
7	E	2316	2316	5.45	26.23	0.75	0.86
8	E	1307	1307	3.05	4.01	0.75	0.86
8	E	1307	1307	3.05	4.01	0.75	0.86
9	E	1036	1036	18.87	2.57	0.75	0.86
9	E	1036	1036	18.87	2.57	0.75	0.86
10	E	569	569	0.00	2.72	0.75	0.86
10	E	569	569	0.00	2.72	0.75	0.86
11	E	353	353	0.22	4.05	0.75	0.86
11	E	353	353	0.22	4.05	0.75	0.86
12	E	131	131	6.90	5.41	0.75	0.86
12	E	131	131	6.90	5.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.608
C3	0.000	1.405	0.061
C4	1.217	-0.703	0.061
C5	-1.217	-0.703	0.061
N6	0.000	2.522	-0.275
N7	2.184	-1.261	-0.275
N8	-2.184	-1.261	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0969	1.4760	1.4760	1.4760	2.6420	2.6420	2.6420
H2	1.0969		2.0906	2.0906	2.0906	3.1476	3.1476	3.1476
C3	1.4760	2.0906		2.4343	2.4343	1.1662	3.4634	3.4634
C4	1.4760	2.0906	2.4343		2.4343	3.4634	1.1662	3.4634
C5	1.4760	2.0906	2.4343	2.4343		3.4634	3.4634	1.1662
N6	2.6420	3.1476	1.1662	3.4634	3.4634		4.3690	4.3690
N7	2.6420	3.1476	3.4634	1.1662	3.4634	4.3690		4.3690
N8	2.6420	3.1476	3.4634	3.4634	1.1662	4.3690	4.3690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.914	C1	C4	N7	178.914
C1	C5	N8	178.914	H2	C1	C3	107.784
H2	C1	C4	107.784	H2	C1	C5	107.784
C3	C1	C4	111.104	C3	C1	C5	111.104
C4	C1	C5	111.104

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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