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	hartrees
Energy at 0K	-316.709874
Energy at 298.15K
HF Energy	-315.446744
Nuclear repulsion energy	213.834402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2937	9.93
2	A₁	2399	2274	0.25
3	A₁	853	808	6.21
4	A₁	581	551	0.38
5	A₁	173	164	24.08
6	A₂	358	340	0.00
7	E	2397	2273	3.64
7	E	2397	2273	3.64
8	E	1329	1260	3.36
8	E	1329	1260	3.36
9	E	1063	1007	16.85
9	E	1063	1007	16.85
10	E	588	557	0.03
10	E	588	557	0.03
11	E	363	344	0.30
11	E	363	344	0.30
12	E	135	128	7.69
12	E	135	128	7.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.591
C3	0.000	1.398	0.055
C4	1.211	-0.699	0.055
C5	-1.211	-0.699	0.055
N6	0.000	2.502	-0.266
N7	2.167	-1.251	-0.266
N8	-2.167	-1.251	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0891	1.4680	1.4680	1.4680	2.6171	2.6171	2.6171
H2	1.0891		2.0772	2.0772	2.0772	3.1160	3.1160	3.1160
C3	1.4680	2.0772		2.4220	2.4220	1.1493	3.4374	3.4374
C4	1.4680	2.0772	2.4220		2.4220	3.4374	1.1493	3.4374
C5	1.4680	2.0772	2.4220	2.4220		3.4374	3.4374	1.1493
N6	2.6171	3.1160	1.1493	3.4374	3.4374		4.3331	4.3331
N7	2.6171	3.1160	3.4374	1.1493	3.4374	4.3331		4.3331
N8	2.6171	3.1160	3.4374	3.4374	1.1493	4.3331	4.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.520	C1	C4	N7	178.520
C1	C5	N8	178.520	H2	C1	C3	107.725
H2	C1	C4	107.725	H2	C1	C5	107.725
C3	C1	C4	111.160	C3	C1	C5	111.160
C4	C1	C5	111.160

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

using model chemistry: CCSD=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: CCSD=FULL/cc-pVTZ

States and conformations

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