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	hartrees
Energy at 0K	-317.055408
Energy at 298.15K
HF Energy	-316.673078
Nuclear repulsion energy	213.005207

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	3062	2922	11.14	87.34	0.11	0.21
2	A₁	2317	2211	0.40	114.53	0.04	0.08
3	A₁	849	810	7.23	6.13	0.13	0.22
4	A₁	575	549	0.19	3.65	0.00	0.00
5	A₁	167	159	21.77	2.87	0.72	0.84
6	A₂	352	336	0.00	0.00	0.75	0.86
7	E	2314	2208	4.75	25.45	0.75	0.86
7	E	2314	2208	4.75	25.45	0.75	0.86
8	E	1307	1247	2.74	3.12	0.75	0.86
8	E	1307	1247	2.74	3.12	0.75	0.86
9	E	1034	987	19.71	1.75	0.75	0.86
9	E	1034	987	19.71	1.75	0.75	0.86
10	E	578	551	0.00	2.67	0.75	0.86
10	E	578	551	0.00	2.67	0.75	0.86
11	E	351	335	0.15	3.59	0.75	0.86
11	E	351	335	0.15	3.59	0.75	0.86
12	E	133	127	7.11	5.37	0.75	0.86
12	E	133	127	7.11	5.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
H2	0.000	0.000	1.601
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	-0.271
N7	2.174	-1.255	-0.271
N8	-2.174	-1.255	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0952	1.4713	1.4713	1.4713	2.6275	2.6275	2.6275
H2	1.0952		2.0841	2.0841	2.0841	3.1312	3.1312	3.1312
C3	1.4713	2.0841		2.4278	2.4278	1.1563	3.4485	3.4485
C4	1.4713	2.0841	2.4278		2.4278	3.4485	1.1563	3.4485
C5	1.4713	2.0841	2.4278	2.4278		3.4485	3.4485	1.1563
N6	2.6275	3.1312	1.1563	3.4485	3.4485		4.3475	4.3475
N7	2.6275	3.1312	3.4485	1.1563	3.4485	4.3475		4.3475
N8	2.6275	3.1312	3.4485	3.4485	1.1563	4.3475	4.3475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.870	C1	C4	N7	178.870
C1	C5	N8	178.870	H2	C1	C3	107.695
H2	C1	C4	107.695	H2	C1	C5	107.695
C3	C1	C4	111.188	C3	C1	C5	111.188
C4	C1	C5	111.188

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

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP

States and conformations

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