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	hartrees
Energy at 0K	-317.157470
Energy at 298.15K
HF Energy	-317.157470
Nuclear repulsion energy	213.844678

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	3071	3071	16.04	79.77	0.13	0.24
2	A₁	2454	2454	0.02	104.80	0.06	0.11
3	A₁	857	857	6.41	6.50	0.11	0.20
4	A₁	585	585	0.36	3.22	0.00	0.01
5	A₁	171	171	21.44	2.93	0.71	0.83
6	A₂	373	373	0.00	0.01	0.75	0.86
7	E	2450	2450	0.48	30.80	0.75	0.86
7	E	2450	2450	0.48	30.83	0.75	0.86
8	E	1304	1304	2.34	2.81	0.75	0.86
8	E	1304	1304	2.35	2.80	0.75	0.86
9	E	1055	1055	20.79	1.91	0.75	0.86
9	E	1055	1055	20.74	1.90	0.75	0.86
10	E	594	594	0.05	2.85	0.75	0.86
10	E	594	594	0.05	2.86	0.75	0.86
11	E	372	372	0.16	3.78	0.75	0.86
11	E	372	372	0.17	3.79	0.75	0.86
12	E	135	135	7.04	5.25	0.75	0.86
12	E	135	135	7.03	5.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.512
H2	0.000	0.000	1.608
C3	0.000	1.401	0.059
C4	1.213	-0.701	0.059
C5	-1.213	-0.701	0.059
N6	0.000	2.497	-0.273
N7	2.163	-1.249	-0.273
N8	-2.163	-1.249	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0964	1.4725	1.4725	1.4725	2.6178	2.6178	2.6178
H2	1.0964		2.0890	2.0890	2.0890	3.1268	3.1268	3.1268
C3	1.4725	2.0890		2.4267	2.4267	1.1454	3.4363	3.4363
C4	1.4725	2.0890	2.4267		2.4267	3.4363	1.1454	3.4363
C5	1.4725	2.0890	2.4267	2.4267		3.4363	3.4363	1.1454
N6	2.6178	3.1268	1.1454	3.4363	3.4363		4.3255	4.3255
N7	2.6178	3.1268	3.4363	1.1454	3.4363	4.3255		4.3255
N8	2.6178	3.1268	3.4363	3.4363	1.1454	4.3255	4.3255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.923	C1	C4	N7	178.923
C1	C5	N8	178.923	H2	C1	C3	107.924
H2	C1	C4	107.924	H2	C1	C5	107.924
C3	C1	C4	110.973	C3	C1	C5	110.973
C4	C1	C5	110.973

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

using model chemistry: M06-2X/6-311G**

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	-0.217
2	H	0.288
3	C	0.188
4	C	0.188
5	C	0.188
6	N	-0.211
7	N	-0.211
8	N	-0.211

	x	y	z
x	7.954	0.000	0.000
y	0.000	7.953	-0.000
z	0.000	-0.000	4.777

<r²>	199.997
(<r²>)^1/2	14.142

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

using model chemistry: M06-2X/6-311G**

States and conformations

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