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	hartrees
Energy at 0K	-52.704711
Energy at 298.15K
HF Energy	-52.704711
Nuclear repulsion energy	100.561018

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	3104	3104	2.09	101.03	0.13	0.22
2	A₁	2321	2321	0.25	130.45	0.04	0.08
3	A₁	862	862	16.59	10.12	0.12	0.21
4	A₁	570	570	0.04	4.33	0.00	0.00
5	A₁	173	173	17.81	3.56	0.71	0.83
6	A₂	374	374	0.00	0.00	0.75	0.86
7	E	2323	2323	0.49	32.45	0.75	0.86
7	E	2323	2323	0.45	32.55	0.75	0.86
8	E	1326	1326	0.86	4.86	0.75	0.86
8	E	1325	1325	0.92	4.92	0.75	0.86
9	E	1049	1049	33.41	3.45	0.75	0.86
9	E	1049	1049	33.35	3.51	0.75	0.86
10	E	577	577	0.51	3.96	0.75	0.86
10	E	577	577	0.50	3.94	0.75	0.86
11	E	369	369	0.06	5.14	0.75	0.86
11	E	369	369	0.06	5.11	0.75	0.86
12	E	136	136	6.12	6.14	0.75	0.86
12	E	136	136	6.12	6.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
H2	0.000	0.000	1.631
C3	0.000	1.422	0.065
C4	1.231	-0.711	0.065
C5	-1.231	-0.711	0.065
N6	0.000	2.550	-0.285
N7	2.208	-1.275	-0.285
N8	-2.208	-1.275	-0.285

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1008	1.4960	1.4960	1.4960	2.6772	2.6772	2.6772
H2	1.1008		2.1156	2.1156	2.1156	3.1897	3.1897	3.1897
C3	1.4960	2.1156		2.4621	2.4621	1.1813	3.5028	3.5028
C4	1.4960	2.1156	2.4621		2.4621	3.5028	1.1813	3.5028
C5	1.4960	2.1156	2.4621	2.4621		3.5028	3.5028	1.1813
N6	2.6772	3.1897	1.1813	3.5028	3.5028		4.4167	4.4167
N7	2.6772	3.1897	3.5028	1.1813	3.5028	4.4167		4.4167
N8	2.6772	3.1897	3.5028	3.5028	1.1813	4.4167	4.4167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.045	C1	C4	N7	179.045
C1	C5	N8	179.045	H2	C1	C3	108.153
H2	C1	C4	108.153	H2	C1	C5	108.153
C3	C1	C4	110.757	C3	C1	C5	110.757
C4	C1	C5	110.757

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

using model chemistry: wB97X-D/CEP-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	0.150
2	H	0.272
3	C	-0.603
4	C	-0.603
5	C	-0.603
6	N	0.462
7	N	0.462
8	N	0.462

	x	y	z	Total
	0.000	0.000	3.046	3.046
CHELPG
AIM
ESP

	x	y	z
x	8.061	0.000	0.000
y	0.000	8.048	0.004
z	0.000	0.004	4.772

<r²>	155.380
(<r²>)^1/2	12.465

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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