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	hartrees
Energy at 0K	-317.032317
Energy at 298.15K
HF Energy	-316.646470
Nuclear repulsion energy	212.677676

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	3060	3060	9.02	83.37	0.14	0.24
2	A₁	2307	2307	0.39	90.99	0.06	0.11
3	A₁	845	845	7.05	6.81	0.11	0.21
4	A₁	573	573	0.14	3.50	0.00	0.00
5	A₁	168	168	20.63	2.77	0.71	0.83
6	A₂	359	359	0.00	0.00	0.75	0.86
7	E	2305	2305	5.55	26.52	0.75	0.86
7	E	2305	2305	5.55	26.52	0.75	0.86
8	E	1303	1303	2.72	3.05	0.75	0.86
8	E	1303	1303	2.72	3.05	0.75	0.86
9	E	1035	1035	18.77	2.09	0.75	0.86
9	E	1035	1035	18.77	2.09	0.75	0.86
10	E	578	578	0.00	2.53	0.75	0.86
10	E	578	578	0.00	2.53	0.75	0.86
11	E	355	355	0.14	3.60	0.75	0.86
11	E	355	355	0.14	3.60	0.75	0.86
12	E	134	134	6.81	5.11	0.75	0.86
12	E	134	134	6.81	5.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.605
C3	0.000	1.403	0.060
C4	1.215	-0.702	0.060
C5	-1.215	-0.702	0.060
N6	0.000	2.513	-0.273
N7	2.176	-1.257	-0.273
N8	-2.176	-1.257	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0967	1.4733	1.4733	1.4733	2.6318	2.6318	2.6318
H2	1.0967		2.0876	2.0876	2.0876	3.1374	3.1374	3.1374
C3	1.4733	2.0876		2.4304	2.4304	1.1587	3.4528	3.4528
C4	1.4733	2.0876	2.4304		2.4304	3.4528	1.1587	3.4528
C5	1.4733	2.0876	2.4304	2.4304		3.4528	3.4528	1.1587
N6	2.6318	3.1374	1.1587	3.4528	3.4528		4.3530	4.3530
N7	2.6318	3.1374	3.4528	1.1587	3.4528	4.3530		4.3530
N8	2.6318	3.1374	3.4528	3.4528	1.1587	4.3530	4.3530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.930	C1	C4	N7	178.930
C1	C5	N8	178.930	H2	C1	C3	107.740
H2	C1	C4	107.740	H2	C1	C5	107.740
C3	C1	C4	111.146	C3	C1	C5	111.146
C4	C1	C5	111.146

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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