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	hartrees
Energy at 0K	-316.738272
Energy at 298.15K
HF Energy	-316.738272
Nuclear repulsion energy	212.051047

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	3039	2907	11.19	89.78	0.15	0.27
2	A₁	2371	2268	0.00	90.10	0.07	0.13
3	A₁	860	823	9.47	7.82	0.16	0.28
4	A₁	590	564	0.00	3.85	0.00	0.00
5	A₁	172	165	17.60	3.41	0.71	0.83
6	A₂	363	347	0.00	0.00	0.75	0.86
7	E	2367	2264	0.15	29.86	0.75	0.86
7	E	2367	2264	0.15	29.86	0.75	0.86
8	E	1325	1267	0.18	4.89	0.75	0.86
8	E	1325	1267	0.18	4.89	0.75	0.86
9	E	1053	1007	26.29	3.15	0.75	0.86
9	E	1053	1007	26.29	3.14	0.75	0.86
10	E	587	561	0.32	3.73	0.75	0.86
10	E	587	561	0.32	3.73	0.75	0.86
11	E	368	352	0.00	5.35	0.75	0.86
11	E	368	352	0.00	5.35	0.75	0.86
12	E	136	130	5.88	6.36	0.75	0.86
12	E	136	130	5.88	6.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.606
C3	0.000	1.403	0.061
C4	1.215	-0.702	0.061
C5	-1.215	-0.702	0.061
N6	0.000	2.522	-0.272
N7	2.184	-1.261	-0.272
N8	-2.184	-1.261	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1034	1.4714	1.4714	1.4714	2.6385	2.6385	2.6385
H2	1.1034		2.0875	2.0875	2.0875	3.1446	3.1446	3.1446
C3	1.4714	2.0875		2.4307	2.4307	1.1673	3.4615	3.4615
C4	1.4714	2.0875	2.4307		2.4307	3.4615	1.1673	3.4615
C5	1.4714	2.0875	2.4307	2.4307		3.4615	3.4615	1.1673
N6	2.6385	3.1446	1.1673	3.4615	3.4615		4.3687	4.3687
N7	2.6385	3.1446	3.4615	1.1673	3.4615	4.3687		4.3687
N8	2.6385	3.1446	3.4615	3.4615	1.1673	4.3687	4.3687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.067	C1	C4	N7	179.067
C1	C5	N8	179.067	H2	C1	C3	107.484
H2	C1	C4	107.484	H2	C1	C5	107.484
C3	C1	C4	111.383	C3	C1	C5	111.383
C4	C1	C5	111.383

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	-0.291
2	H	0.331
3	C	0.214
4	C	0.214
5	C	0.214
6	N	-0.227
7	N	-0.227
8	N	-0.227

<r²>	202.807
(<r²>)^1/2	14.241

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)