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	hartrees
Energy at 0K	-315.372825
Energy at 298.15K
HF Energy	-315.372825
Nuclear repulsion energy	214.404155

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	3239	2941	10.45	74.96	0.16	0.27
2	A₁	2639	2396	0.13	102.61	0.05	0.10
3	A₁	918	834	7.49	6.89	0.14	0.25
4	A₁	621	564	1.28	3.51	0.00	0.01
5	A₁	189	172	27.00	2.69	0.70	0.83
6	A₂	405	368	0.00	0.00	0.75	0.86
7	E	2636	2394	0.58	27.83	0.75	0.86
7	E	2636	2394	0.58	27.83	0.75	0.86
8	E	1411	1281	7.82	2.61	0.75	0.86
8	E	1411	1281	7.82	2.61	0.75	0.86
9	E	1116	1013	32.86	2.65	0.75	0.86
9	E	1116	1013	32.86	2.65	0.75	0.86
10	E	641	582	0.55	3.39	0.75	0.86
10	E	641	582	0.55	3.39	0.75	0.86
11	E	405	368	0.63	4.09	0.75	0.86
11	E	405	368	0.63	4.09	0.75	0.86
12	E	150	136	8.68	4.93	0.75	0.86
12	E	150	136	8.68	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.596
C3	0.000	1.407	0.054
C4	1.218	-0.703	0.054
C5	-1.218	-0.703	0.054
N6	0.000	2.494	-0.267
N7	2.159	-1.247	-0.267
N8	-2.159	-1.247	-0.267

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0914	1.4768	1.4768	1.4768	2.6099	2.6099	2.6099
H2	1.0914		2.0867	2.0867	2.0867	3.1121	3.1121	3.1121
C3	1.4768	2.0867		2.4362	2.4362	1.1333	3.4360	3.4360
C4	1.4768	2.0867	2.4362		2.4362	3.4360	1.1333	3.4360
C5	1.4768	2.0867	2.4362	2.4362		3.4360	3.4360	1.1333
N6	2.6099	3.1121	1.1333	3.4360	3.4360		4.3189	4.3189
N7	2.6099	3.1121	3.4360	1.1333	3.4360	4.3189		4.3189
N8	2.6099	3.1121	3.4360	3.4360	1.1333	4.3189	4.3189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.701	C1	C4	N7	178.701
C1	C5	N8	178.701	H2	C1	C3	107.741
H2	C1	C4	107.741	H2	C1	C5	107.741
C3	C1	C4	111.145	C3	C1	C5	111.145
C4	C1	C5	111.145

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

using model chemistry: HF/cc-pVDZ

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	-0.040
2	H	0.173
3	C	0.055
4	C	0.055
5	C	0.055
6	N	-0.100
7	N	-0.100
8	N	-0.100

<r²>	200.085
(<r²>)^1/2	14.145

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

using model chemistry: HF/cc-pVDZ

States and conformations

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