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	hartrees
Energy at 0K	-315.463667
Energy at 298.15K
HF Energy	-315.463667
Nuclear repulsion energy	215.439521

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	3217	2916	12.10	71.55	0.12	0.22
2	A₁	2628	2382	0.02	141.07	0.04	0.07
3	A₁	918	832	6.01	6.56	0.13	0.22
4	A₁	617	559	2.24	4.41	0.00	0.00
5	A₁	191	173	31.53	2.33	0.69	0.82
6	A₂	408	370	0.00	0.00	0.75	0.86
7	E	2623	2378	0.50	27.03	0.75	0.86
7	E	2623	2378	0.50	27.03	0.75	0.86
8	E	1420	1287	7.05	2.19	0.75	0.86
8	E	1420	1287	7.05	2.19	0.75	0.86
9	E	1106	1003	30.68	2.08	0.75	0.86
9	E	1106	1003	30.68	2.08	0.75	0.86
10	E	643	583	1.12	2.88	0.75	0.86
10	E	643	583	1.12	2.88	0.75	0.86
11	E	407	369	1.00	3.16	0.75	0.86
11	E	407	369	1.00	3.16	0.75	0.86
12	E	151	136	9.77	4.34	0.75	0.86
12	E	151	136	9.77	4.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.583
C3	0.000	1.405	0.052
C4	1.216	-0.702	0.052
C5	-1.216	-0.702	0.052
N6	0.000	2.483	-0.262
N7	2.150	-1.241	-0.262
N8	-2.150	-1.241	-0.262

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0835	1.4743	1.4743	1.4743	2.5972	2.5972	2.5972
H2	1.0835		2.0781	2.0781	2.0781	3.0937	3.0937	3.0937
C3	1.4743	2.0781		2.4329	2.4329	1.1230	3.4240	3.4240
C4	1.4743	2.0781	2.4329		2.4329	3.4240	1.1230	3.4240
C5	1.4743	2.0781	2.4329	2.4329		3.4240	3.4240	1.1230
N6	2.5972	3.0937	1.1230	3.4240	3.4240		4.3004	4.3004
N7	2.5972	3.0937	3.4240	1.1230	3.4240	4.3004		4.3004
N8	2.5972	3.0937	3.4240	3.4240	1.1230	4.3004	4.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.557	C1	C4	N7	178.557
C1	C5	N8	178.557	H2	C1	C3	107.689
H2	C1	C4	107.689	H2	C1	C5	107.689
C3	C1	C4	111.193	C3	C1	C5	111.193
C4	C1	C5	111.193

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

using model chemistry: HF/Def2TZVPP

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	0.501
2	H	0.158
3	C	-0.165
4	C	-0.165
5	C	-0.165
6	N	-0.055
7	N	-0.055
8	N	-0.055

<r²>	199.060
(<r²>)^1/2	14.109

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

using model chemistry: HF/Def2TZVPP

States and conformations

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