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	hartrees
Energy at 0K	-317.113395
Energy at 298.15K
HF Energy	-316.675251
Nuclear repulsion energy	213.175586

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	3049	3049	12.32	81.45	0.10	0.18
2	A₁	2307	2307	0.40	140.02	0.04	0.07
3	A₁	842	842	5.12	7.54	0.06	0.12
4	A₁	571	571	0.46	5.27	0.00	0.00
5	A₁	167	167	24.59	1.87	0.67	0.80
6	A₂	352	352	0.00	0.00	0.75	0.86
7	E	2305	2305	4.16	25.49	0.75	0.86
7	E	2305	2305	4.16	25.49	0.75	0.86
8	E	1298	1298	3.39	2.40	0.75	0.86
8	E	1298	1298	3.39	2.40	0.75	0.86
9	E	1031	1031	16.77	1.25	0.75	0.86
9	E	1031	1031	16.77	1.25	0.75	0.86
10	E	574	574	0.04	1.36	0.75	0.86
10	E	574	574	0.04	1.36	0.75	0.86
11	E	350	350	0.32	2.05	0.75	0.86
11	E	350	350	0.32	2.05	0.75	0.86
12	E	133	133	7.67	3.72	0.75	0.86
12	E	133	133	7.67	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.598
C3	0.000	1.401	0.056
C4	1.213	-0.701	0.056
C5	-1.213	-0.701	0.056
N6	0.000	2.509	-0.268
N7	2.173	-1.255	-0.268
N8	-2.173	-1.255	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0945	1.4706	1.4706	1.4706	2.6251	2.6251	2.6251
H2	1.0945		2.0831	2.0831	2.0831	3.1270	3.1270	3.1270
C3	1.4706	2.0831		2.4266	2.4266	1.1547	3.4466	3.4466
C4	1.4706	2.0831	2.4266		2.4266	3.4466	1.1547	3.4466
C5	1.4706	2.0831	2.4266	2.4266		3.4466	3.4466	1.1547
N6	2.6251	3.1270	1.1547	3.4466	3.4466		4.3459	4.3459
N7	2.6251	3.1270	3.4466	1.1547	3.4466	4.3459		4.3459
N8	2.6251	3.1270	3.4466	3.4466	1.1547	4.3459	4.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.634	C1	C4	N7	178.634
C1	C5	N8	178.634	H2	C1	C3	107.696
H2	C1	C4	107.696	H2	C1	C5	107.696
C3	C1	C4	111.187	C3	C1	C5	111.187
C4	C1	C5	111.187

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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