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	hartrees
Energy at 0K	-316.847162
Energy at 298.15K
HF Energy	-316.847162
Nuclear repulsion energy	212.935595

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	3053	2914	12.41	88.29	0.15	0.27
2	A₁	2423	2312	0.00	102.40	0.07	0.13
3	A₁	851	812	4.76	6.62	0.13	0.22
4	A₁	580	553	0.41	2.80	0.01	0.01
5	A₁	168	160	21.39	2.95	0.71	0.83
6	A₂	363	346	0.00	0.00	0.75	0.86
7	E	2418	2308	0.46	34.28	0.75	0.86
7	E	2418	2308	0.46	34.28	0.75	0.86
8	E	1287	1229	2.44	3.93	0.75	0.86
8	E	1287	1229	2.44	3.93	0.75	0.86
9	E	1046	999	18.48	2.15	0.75	0.86
9	E	1046	999	18.48	2.15	0.75	0.86
10	E	578	552	0.00	3.08	0.75	0.86
10	E	578	552	0.00	3.08	0.75	0.86
11	E	365	348	0.19	4.27	0.75	0.86
11	E	365	348	0.19	4.27	0.75	0.86
12	E	132	126	6.92	5.44	0.75	0.86
12	E	132	126	6.92	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.606
C3	0.000	1.402	0.059
C4	1.214	-0.701	0.059
C5	-1.214	-0.701	0.059
N6	0.000	2.511	-0.271
N7	2.174	-1.255	-0.271
N8	-2.174	-1.255	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1011	1.4715	1.4715	1.4715	2.6278	2.6278	2.6278
H2	1.1011		2.0881	2.0881	2.0881	3.1348	3.1348	3.1348
C3	1.4715	2.0881		2.4287	2.4287	1.1565	3.4495	3.4495
C4	1.4715	2.0881	2.4287		2.4287	3.4495	1.1565	3.4495
C5	1.4715	2.0881	2.4287	2.4287		3.4495	3.4495	1.1565
N6	2.6278	3.1348	1.1565	3.4495	3.4495		4.3486	4.3486
N7	2.6278	3.1348	3.4495	1.1565	3.4495	4.3486		4.3486
N8	2.6278	3.1348	3.4495	3.4495	1.1565	4.3486	4.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.926	C1	C4	N7	178.926
C1	C5	N8	178.926	H2	C1	C3	107.646
H2	C1	C4	107.646	H2	C1	C5	107.646
C3	C1	C4	111.233	C3	C1	C5	111.233
C4	C1	C5	111.233

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

using model chemistry: HSEh1PBE/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	-0.265
2	H	0.288
3	C	0.404
4	C	0.404
5	C	0.404
6	N	-0.411
7	N	-0.411
8	N	-0.411

<r²>	200.962
(<r²>)^1/2	14.176

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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