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	hartrees
Energy at 0K	-315.452000
Energy at 298.15K
HF Energy	-315.452000
Nuclear repulsion energy	215.429762

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	3215	2926	11.36	70.20	0.13	0.22
2	A₁	2627	2390	0.04	130.34	0.04	0.08
3	A₁	918	835	6.28	6.31	0.12	0.22
4	A₁	616	561	2.03	4.20	0.00	0.00
5	A₁	190	173	30.78	2.27	0.69	0.82
6	A₂	405	369	0.00	0.00	0.75	0.86
7	E	2622	2386	0.46	27.07	0.75	0.86
7	E	2622	2386	0.46	27.07	0.75	0.86
8	E	1418	1291	6.80	2.09	0.75	0.86
8	E	1418	1291	6.80	2.09	0.75	0.86
9	E	1106	1006	30.30	2.03	0.75	0.86
9	E	1106	1006	30.30	2.03	0.75	0.86
10	E	642	584	0.95	2.79	0.75	0.86
10	E	642	584	0.95	2.79	0.75	0.86
11	E	405	368	0.92	3.18	0.75	0.86
11	E	405	368	0.92	3.18	0.75	0.86
12	E	150	136	9.60	4.23	0.75	0.86
12	E	150	136	9.60	4.23	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	1.404	0.052
C4	1.216	-0.702	0.052
C5	-1.216	-0.702	0.052
N6	0.000	2.483	-0.263
N7	2.150	-1.241	-0.263
N8	-2.150	-1.241	-0.263

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0835	1.4738	1.4738	1.4738	2.5974	2.5974	2.5974
H2	1.0835		2.0779	2.0779	2.0779	3.0940	3.0940	3.0940
C3	1.4738	2.0779		2.4318	2.4318	1.1237	3.4236	3.4236
C4	1.4738	2.0779	2.4318		2.4318	3.4236	1.1237	3.4236
C5	1.4738	2.0779	2.4318	2.4318		3.4236	3.4236	1.1237
N6	2.5974	3.0940	1.1237	3.4236	3.4236		4.3005	4.3005
N7	2.5974	3.0940	3.4236	1.1237	3.4236	4.3005		4.3005
N8	2.5974	3.0940	3.4236	3.4236	1.1237	4.3005	4.3005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.533	C1	C4	N7	178.533
C1	C5	N8	178.533	H2	C1	C3	107.707
H2	C1	C4	107.707	H2	C1	C5	107.707
C3	C1	C4	111.177	C3	C1	C5	111.177
C4	C1	C5	111.177

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

using model chemistry: HF/cc-pVTZ

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	0.017
2	H	0.221
3	C	-0.052
4	C	-0.052
5	C	-0.052
6	N	-0.028
7	N	-0.028
8	N	-0.028

<r²>	198.933
(<r²>)^1/2	14.104

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

using model chemistry: HF/cc-pVTZ

States and conformations

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