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	hartrees
Energy at 0K	-317.073783
Energy at 298.15K
HF Energy	-317.073783
Nuclear repulsion energy	212.964920

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	3086	2922	13.77	86.42	0.17	0.30
2	A₁	2465	2335	0.01	90.36	0.07	0.12
3	A₁	863	817	5.63	6.78	0.13	0.22
4	A₁	583	552	0.53	2.78	0.01	0.01
5	A₁	169	160	21.13	3.02	0.71	0.83
6	A₂	366	347	0.00	0.00	0.75	0.86
7	E	2462	2331	0.47	30.98	0.75	0.86
7	E	2462	2331	0.47	31.00	0.75	0.86
8	E	1312	1243	2.54	3.95	0.75	0.86
8	E	1312	1243	2.56	3.95	0.75	0.86
9	E	1056	1000	21.30	2.49	0.75	0.86
9	E	1056	1000	21.24	2.48	0.75	0.86
10	E	585	554	0.03	2.95	0.75	0.86
10	E	585	554	0.03	2.95	0.75	0.86
11	E	369	350	0.24	4.19	0.75	0.86
11	E	369	350	0.24	4.20	0.75	0.86
12	E	133	125	6.92	5.48	0.75	0.86
12	E	133	125	6.91	5.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.516
H2	0.000	0.000	1.614
C3	0.000	1.404	0.060
C4	1.216	-0.702	0.060
C5	-1.216	-0.702	0.060
N6	0.000	2.507	-0.276
N7	2.171	-1.254	-0.276
N8	-2.171	-1.254	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0988	1.4763	1.4763	1.4763	2.6291	2.6291	2.6291
H2	1.0988		2.0946	2.0946	2.0946	3.1398	3.1398	3.1398
C3	1.4763	2.0946		2.4323	2.4323	1.1529	3.4484	3.4484
C4	1.4763	2.0946	2.4323		2.4323	3.4484	1.1529	3.4484
C5	1.4763	2.0946	2.4323	2.4323		3.4484	3.4484	1.1529
N6	2.6291	3.1398	1.1529	3.4484	3.4484		4.3425	4.3425
N7	2.6291	3.1398	3.4484	1.1529	3.4484	4.3425		4.3425
N8	2.6291	3.1398	3.4484	3.4484	1.1529	4.3425	4.3425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.981	C1	C4	N7	178.981
C1	C5	N8	178.981	H2	C1	C3	107.966
H2	C1	C4	107.966	H2	C1	C5	107.966
C3	C1	C4	110.934	C3	C1	C5	110.934
C4	C1	C5	110.934

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

using model chemistry: M06-2X/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	-0.273
2	H	0.323
3	C	0.378
4	C	0.378
5	C	0.378
6	N	-0.394
7	N	-0.394
8	N	-0.394

	x	y	z
x	7.701	0.000	0.000
y	0.000	7.700	-0.000
z	0.000	-0.000	4.509

<r²>	200.885
(<r²>)^1/2	14.173

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

using model chemistry: M06-2X/6-31G*

States and conformations

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