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	hartrees
Energy at 0K	-316.817463
Energy at 298.15K
HF Energy	-316.817463
Nuclear repulsion energy	212.895000

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	3058	2914	12.25	86.71	0.16	0.28
2	A₁	2424	2310	0.01	101.29	0.07	0.13
3	A₁	856	815	4.83	6.79	0.13	0.23
4	A₁	580	553	0.41	2.77	0.01	0.01
5	A₁	168	160	21.18	2.97	0.71	0.83
6	A₂	363	346	0.00	0.00	0.75	0.86
7	E	2420	2306	0.53	33.99	0.75	0.86
7	E	2420	2306	0.53	33.99	0.75	0.86
8	E	1302	1241	2.30	3.94	0.75	0.86
8	E	1302	1241	2.30	3.94	0.75	0.86
9	E	1050	1000	18.96	2.20	0.75	0.86
9	E	1050	1000	18.96	2.20	0.75	0.86
10	E	578	551	0.00	3.10	0.75	0.86
10	E	578	551	0.00	3.10	0.75	0.86
11	E	365	348	0.19	4.25	0.75	0.86
11	E	365	348	0.19	4.25	0.75	0.86
12	E	132	126	6.90	5.44	0.75	0.86
12	E	132	126	6.90	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.609
C3	0.000	1.402	0.059
C4	1.214	-0.701	0.059
C5	-1.214	-0.701	0.059
N6	0.000	2.510	-0.273
N7	2.174	-1.255	-0.273
N8	-2.174	-1.255	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1017	1.4721	1.4721	1.4721	2.6287	2.6287	2.6287
H2	1.1017		2.0901	2.0901	2.0901	3.1374	3.1374	3.1374
C3	1.4721	2.0901		2.4287	2.4287	1.1567	3.4493	3.4493
C4	1.4721	2.0901	2.4287		2.4287	3.4493	1.1567	3.4493
C5	1.4721	2.0901	2.4287	2.4287		3.4493	3.4493	1.1567
N6	2.6287	3.1374	1.1567	3.4493	3.4493		4.3478	4.3478
N7	2.6287	3.1374	3.4493	1.1567	3.4493	4.3478		4.3478
N8	2.6287	3.1374	3.4493	3.4493	1.1567	4.3478	4.3478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.951	C1	C4	N7	178.951
C1	C5	N8	178.951	H2	C1	C3	107.731
H2	C1	C4	107.731	H2	C1	C5	107.731
C3	C1	C4	111.154	C3	C1	C5	111.154
C4	C1	C5	111.154

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

using model chemistry: PBE1PBE/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	-0.341
2	H	0.329
3	C	0.413
4	C	0.413
5	C	0.413
6	N	-0.409
7	N	-0.409
8	N	-0.409

<r²>	200.965
(<r²>)^1/2	14.176

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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