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	hartrees
Energy at 0K	-316.402309
Energy at 298.15K
HF Energy	-315.363813
Nuclear repulsion energy	210.134580

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	3079	2984	9.91	84.73	0.10	0.18
2	A₁	2157	2091	1.78	92.58	0.03	0.06
3	A₁	833	807	6.85	8.92	0.05	0.10
4	A₁	562	544	0.05	5.10	0.00	0.00
5	A₁	157	153	21.69	1.80	0.67	0.80
6	A₂	333	323	0.00	0.00	0.75	0.86
7	E	2166	2099	16.83	17.63	0.75	0.86
7	E	2166	2099	16.83	17.63	0.75	0.86
8	E	1270	1231	3.57	2.38	0.75	0.86
8	E	1270	1231	3.57	2.38	0.75	0.86
9	E	1032	1000	13.25	1.40	0.75	0.86
9	E	1032	1000	13.25	1.40	0.75	0.86
10	E	557	540	0.03	1.06	0.75	0.86
10	E	557	540	0.03	1.06	0.75	0.86
11	E	330	320	0.20	1.73	0.75	0.86
11	E	330	320	0.20	1.73	0.75	0.86
12	E	126	122	7.02	3.57	0.75	0.86
12	E	126	122	7.02	3.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.525
H2	0.000	0.000	1.630
C3	0.000	1.407	0.065
C4	1.219	-0.704	0.065
C5	-1.219	-0.704	0.065
N6	0.000	2.541	-0.283
N7	2.200	-1.270	-0.283
N8	-2.200	-1.270	-0.283

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1049	1.4806	1.4806	1.4806	2.6663	2.6663	2.6663
H2	1.1049		2.1048	2.1048	2.1048	3.1806	3.1806	3.1806
C3	1.4806	2.1048		2.4373	2.4373	1.1859	3.4832	3.4832
C4	1.4806	2.1048	2.4373		2.4373	3.4832	1.1859	3.4832
C5	1.4806	2.1048	2.4373	2.4373		3.4832	3.4832	1.1859
N6	2.6663	3.1806	1.1859	3.4832	3.4832		4.4010	4.4010
N7	2.6663	3.1806	3.4832	1.1859	3.4832	4.4010		4.4010
N8	2.6663	3.1806	3.4832	3.4832	1.1859	4.4010	4.4010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.937	C1	C4	N7	178.937
C1	C5	N8	178.937	H2	C1	C3	108.117
H2	C1	C4	108.117	H2	C1	C5	108.117
C3	C1	C4	110.791	C3	C1	C5	110.791
C4	C1	C5	110.791

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

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

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