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	hartrees
Energy at 0K	-316.957558
Energy at 298.15K
HF Energy	-316.607763
Nuclear repulsion energy	211.458190

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	3063	2947	10.63	85.61	0.10	0.18
2	A₁	2287	2201	0.52	139.62	0.04	0.07
3	A₁	834	803	6.10	8.59	0.06	0.12
4	A₁	566	544	0.23	5.52	0.00	0.00
5	A₁	162	156	23.18	1.98	0.67	0.80
6	A₂	339	326	0.00	0.00	0.75	0.86
7	E	2286	2200	5.24	25.88	0.75	0.86
7	E	2286	2200	5.24	25.88	0.75	0.86
8	E	1275	1227	4.21	2.55	0.75	0.86
8	E	1275	1227	4.21	2.55	0.75	0.86
9	E	1029	990	17.45	1.48	0.75	0.86
9	E	1029	990	17.45	1.48	0.75	0.86
10	E	563	542	0.00	1.29	0.75	0.86
10	E	563	542	0.00	1.29	0.75	0.86
11	E	338	326	0.28	1.99	0.75	0.86
11	E	338	326	0.28	1.99	0.75	0.86
12	E	129	124	7.33	3.90	0.75	0.86
12	E	129	124	7.33	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.613
C3	0.000	1.409	0.060
C4	1.220	-0.704	0.060
C5	-1.220	-0.704	0.060
N6	0.000	2.528	-0.274
N7	2.189	-1.264	-0.274
N8	-2.189	-1.264	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1026	1.4794	1.4794	1.4794	2.6471	2.6471	2.6471
H2	1.1026		2.0974	2.0974	2.0974	3.1548	3.1548	3.1548
C3	1.4794	2.0974		2.4403	2.4403	1.1679	3.4713	3.4713
C4	1.4794	2.0974	2.4403		2.4403	3.4713	1.1679	3.4713
C5	1.4794	2.0974	2.4403	2.4403		3.4713	3.4713	1.1679
N6	2.6471	3.1548	1.1679	3.4713	3.4713		4.3789	4.3789
N7	2.6471	3.1548	3.4713	1.1679	3.4713	4.3789		4.3789
N8	2.6471	3.1548	3.4713	3.4713	1.1679	4.3789	4.3789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.842	C1	C4	N7	178.842
C1	C5	N8	178.842	H2	C1	C3	107.752
H2	C1	C4	107.752	H2	C1	C5	107.752
C3	C1	C4	111.134	C3	C1	C5	111.134
C4	C1	C5	111.134

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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