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	hartrees
Energy at 0K	-316.912065
Energy at 298.15K
HF Energy	-316.568850
Nuclear repulsion energy	211.883425

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	3072	2913	8.25	84.14	0.17	0.29
2	A₁	2318	2198	0.36	76.81	0.07	0.13
3	A₁	853	809	6.07	7.17	0.12	0.22
4	A₁	572	543	0.29	3.01	0.00	0.00
5	A₁	167	159	21.08	2.91	0.71	0.83
6	A₂	351	333	0.00	0.00	0.75	0.86
7	E	2316	2196	5.45	26.16	0.75	0.86
7	E	2316	2196	5.45	26.16	0.75	0.86
8	E	1319	1251	2.72	4.09	0.75	0.86
8	E	1319	1251	2.72	4.09	0.75	0.86
9	E	1037	984	19.42	2.63	0.75	0.86
9	E	1037	984	19.42	2.64	0.75	0.86
10	E	569	540	0.00	2.71	0.75	0.86
10	E	569	540	0.00	2.71	0.75	0.86
11	E	353	335	0.22	4.04	0.75	0.86
11	E	353	335	0.22	4.04	0.75	0.86
12	E	131	125	6.92	5.40	0.75	0.86
12	E	131	125	6.92	5.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.513
H2	0.000	0.000	1.612
C3	0.000	1.405	0.061
C4	1.217	-0.703	0.061
C5	-1.217	-0.703	0.061
N6	0.000	2.522	-0.276
N7	2.184	-1.261	-0.276
N8	-2.184	-1.261	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0987	1.4764	1.4764	1.4764	2.6424	2.6424	2.6424
H2	1.0987		2.0931	2.0931	2.0931	3.1502	3.1502	3.1502
C3	1.4764	2.0931		2.4341	2.4341	1.1662	3.4630	3.4630
C4	1.4764	2.0931	2.4341		2.4341	3.4630	1.1662	3.4630
C5	1.4764	2.0931	2.4341	2.4341		3.4630	3.4630	1.1662
N6	2.6424	3.1502	1.1662	3.4630	3.4630		4.3680	4.3680
N7	2.6424	3.1502	3.4630	1.1662	3.4630	4.3680		4.3680
N8	2.6424	3.1502	3.4630	3.4630	1.1662	4.3680	4.3680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.925	C1	C4	N7	178.925
C1	C5	N8	178.925	H2	C1	C3	107.849
H2	C1	C4	107.849	H2	C1	C5	107.849
C3	C1	C4	111.044	C3	C1	C5	111.044
C4	C1	C5	111.044

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

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

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