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	hartrees
Energy at 0K	-317.117805
Energy at 298.15K
HF Energy	-316.689628
Nuclear repulsion energy	213.114856

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	3058	11.62	83.55	0.11	0.20
2	A₁	2309	2309	0.42	118.96	0.04	0.08
3	A₁	843	843	5.72	6.86	0.09	0.16
4	A₁	572	572	0.36	4.39	0.00	0.00
5	A₁	167	167	23.55	2.31	0.70	0.82
6	A₂	354	354	0.00	0.00	0.75	0.86
7	E	2306	2306	4.61	26.62	0.75	0.86
7	E	2306	2306	4.61	26.63	0.75	0.86
8	E	1302	1302	3.16	2.53	0.75	0.86
8	E	1302	1302	3.16	2.54	0.75	0.86
9	E	1032	1032	17.23	1.49	0.75	0.86
9	E	1032	1032	17.23	1.49	0.75	0.86
10	E	575	575	0.01	1.84	0.75	0.86
10	E	575	575	0.01	1.84	0.75	0.86
11	E	351	351	0.29	2.52	0.75	0.86
11	E	351	351	0.29	2.52	0.75	0.86
12	E	133	133	7.45	4.34	0.75	0.86
12	E	133	133	7.45	4.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.599
C3	0.000	1.402	0.058
C4	1.214	-0.701	0.058
C5	-1.214	-0.701	0.058
N6	0.000	2.509	-0.270
N7	2.173	-1.254	-0.270
N8	-2.173	-1.254	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0937	1.4714	1.4714	1.4714	2.6261	2.6261	2.6261
H2	1.0937		2.0830	2.0830	2.0830	3.1287	3.1287	3.1287
C3	1.4714	2.0830		2.4280	2.4280	1.1549	3.4475	3.4475
C4	1.4714	2.0830	2.4280		2.4280	3.4475	1.1549	3.4475
C5	1.4714	2.0830	2.4280	2.4280		3.4475	3.4475	1.1549
N6	2.6261	3.1287	1.1549	3.4475	3.4475		4.3457	4.3457
N7	2.6261	3.1287	3.4475	1.1549	3.4475	4.3457		4.3457
N8	2.6261	3.1287	3.4475	3.4475	1.1549	4.3457	4.3457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.838	C1	C4	N7	178.838
C1	C5	N8	178.838	H2	C1	C3	107.687
H2	C1	C4	107.687	H2	C1	C5	107.687
C3	C1	C4	111.195	C3	C1	C5	111.195
C4	C1	C5	111.195

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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/Def2TZVPP

States and conformations

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