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	hartrees
Energy at 0K	-317.201455
Energy at 298.15K
HF Energy	-317.201455
Nuclear repulsion energy	211.943632

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	3037	2912	8.29	91.88	0.16	0.28
2	A₁	2366	2268	0.07	105.08	0.07	0.13
3	A₁	838	803	6.40	7.19	0.12	0.22
4	A₁	567	544	0.20	3.26	0.00	0.00
5	A₁	164	157	20.24	3.06	0.71	0.83
6	A₂	353	339	0.00	0.00	0.75	0.86
7	E	2359	2262	1.04	33.98	0.75	0.86
7	E	2359	2262	1.05	33.98	0.75	0.86
8	E	1280	1227	2.92	4.19	0.75	0.86
8	E	1280	1227	2.93	4.19	0.75	0.86
9	E	1018	976	20.23	2.41	0.75	0.86
9	E	1018	976	20.22	2.41	0.75	0.86
10	E	565	542	0.05	2.83	0.75	0.86
10	E	565	542	0.05	2.83	0.75	0.86
11	E	354	340	0.11	4.21	0.75	0.86
11	E	354	340	0.11	4.21	0.75	0.86
12	E	129	123	6.51	5.63	0.75	0.86
12	E	129	123	6.51	5.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.612
C3	0.000	1.408	0.060
C4	1.220	-0.704	0.060
C5	-1.220	-0.704	0.060
N6	0.000	2.522	-0.274
N7	2.184	-1.261	-0.274
N8	-2.184	-1.261	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1003	1.4787	1.4787	1.4787	2.6411	2.6411	2.6411
H2	1.1003		2.0953	2.0953	2.0953	3.1488	3.1488	3.1488
C3	1.4787	2.0953		2.4390	2.4390	1.1625	3.4646	3.4646
C4	1.4787	2.0953	2.4390		2.4390	3.4646	1.1625	3.4646
C5	1.4787	2.0953	2.4390	2.4390		3.4646	3.4646	1.1625
N6	2.6411	3.1488	1.1625	3.4646	3.4646		4.3674	4.3674
N7	2.6411	3.1488	3.4646	1.1625	3.4646	4.3674		4.3674
N8	2.6411	3.1488	3.4646	3.4646	1.1625	4.3674	4.3674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.945	C1	C4	N7	178.945
C1	C5	N8	178.945	H2	C1	C3	107.771
H2	C1	C4	107.771	H2	C1	C5	107.771
C3	C1	C4	111.116	C3	C1	C5	111.116
C4	C1	C5	111.116

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.240
2	H	0.276
3	C	0.415
4	C	0.415
5	C	0.415
6	N	-0.427
7	N	-0.427
8	N	-0.427

<r²>	202.473
(<r²>)^1/2	14.229

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

using model chemistry: TPSSh/6-31G**

States and conformations

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