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	hartrees
Energy at 0K	-317.099483
Energy at 298.15K
HF Energy	-316.678330
Nuclear repulsion energy	213.237680

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	3056	2921	11.03	80.99	0.11	0.20
2	A₁	2312	2210	0.33	110.29	0.05	0.09
3	A₁	842	805	5.71	6.39	0.09	0.16
4	A₁	572	547	0.29	4.15	0.00	0.00
5	A₁	167	159	22.74	2.20	0.70	0.82
6	A₂	353	337	0.00	0.00	0.75	0.86
7	E	2309	2207	4.47	26.61	0.75	0.86
7	E	2309	2207	4.47	26.61	0.75	0.86
8	E	1301	1243	2.83	2.39	0.75	0.86
8	E	1301	1243	2.83	2.39	0.75	0.86
9	E	1033	987	16.68	1.44	0.75	0.86
9	E	1033	987	16.68	1.44	0.75	0.86
10	E	576	550	0.00	1.74	0.75	0.86
10	E	576	550	0.00	1.74	0.75	0.86
11	E	352	336	0.23	2.49	0.75	0.86
11	E	352	336	0.23	2.49	0.75	0.86
12	E	132	126	7.24	4.16	0.75	0.86
12	E	132	126	7.24	4.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.597
C3	0.000	1.400	0.058
C4	1.213	-0.700	0.058
C5	-1.213	-0.700	0.058
N6	0.000	2.508	-0.269
N7	2.172	-1.254	-0.269
N8	-2.172	-1.254	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0933	1.4696	1.4696	1.4696	2.6244	2.6244	2.6244
H2	1.0933		2.0809	2.0809	2.0809	3.1262	3.1262	3.1262
C3	1.4696	2.0809		2.4254	2.4254	1.1550	3.4453	3.4453
C4	1.4696	2.0809	2.4254		2.4254	3.4453	1.1550	3.4453
C5	1.4696	2.0809	2.4254	2.4254		3.4453	3.4453	1.1550
N6	2.6244	3.1262	1.1550	3.4453	3.4453		4.3441	4.3441
N7	2.6244	3.1262	3.4453	1.1550	3.4453	4.3441		4.3441
N8	2.6244	3.1262	3.4453	3.4453	1.1550	4.3441	4.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.771	C1	C4	N7	178.771
C1	C5	N8	178.771	H2	C1	C3	107.668
H2	C1	C4	107.668	H2	C1	C5	107.668
C3	C1	C4	111.213	C3	C1	C5	111.213
C4	C1	C5	111.213

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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