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	hartrees
Energy at 0K	-317.173717
Energy at 298.15K
HF Energy	-317.173717
Nuclear repulsion energy	213.859623

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	3047	2915	12.36	84.33	0.13	0.23
2	A₁	2417	2312	0.01	117.55	0.06	0.11
3	A₁	850	813	5.70	6.35	0.12	0.21
4	A₁	582	557	0.28	3.25	0.00	0.01
5	A₁	170	163	21.68	2.83	0.71	0.83
6	A₂	370	354	0.00	0.00	0.75	0.86
7	E	2412	2308	0.54	33.88	0.75	0.86
7	E	2412	2308	0.54	33.88	0.75	0.86
8	E	1293	1237	2.50	2.95	0.75	0.86
8	E	1293	1237	2.50	2.95	0.75	0.86
9	E	1048	1003	18.79	1.68	0.75	0.86
9	E	1048	1003	18.79	1.68	0.75	0.86
10	E	588	562	0.01	2.92	0.75	0.86
10	E	588	562	0.01	2.92	0.75	0.86
11	E	368	352	0.15	3.88	0.75	0.86
11	E	368	352	0.15	3.88	0.75	0.86
12	E	135	129	7.06	5.20	0.75	0.86
12	E	135	129	7.06	5.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.599
C3	0.000	1.399	0.057
C4	1.212	-0.700	0.057
C5	-1.212	-0.700	0.057
N6	0.000	2.501	-0.268
N7	2.166	-1.250	-0.268
N8	-2.166	-1.250	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0983	1.4677	1.4677	1.4677	2.6159	2.6159	2.6159
H2	1.0983		2.0819	2.0819	2.0819	3.1203	3.1203	3.1203
C3	1.4677	2.0819		2.4235	2.4235	1.1483	3.4373	3.4373
C4	1.4677	2.0819	2.4235		2.4235	3.4373	1.1483	3.4373
C5	1.4677	2.0819	2.4235	2.4235		3.4373	3.4373	1.1483
N6	2.6159	3.1203	1.1483	3.4373	3.4373		4.3311	4.3311
N7	2.6159	3.1203	3.4373	1.1483	3.4373	4.3311		4.3311
N8	2.6159	3.1203	3.4373	3.4373	1.1483	4.3311	4.3311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.861	C1	C4	N7	178.861
C1	C5	N8	178.861	H2	C1	C3	107.576
H2	C1	C4	107.576	H2	C1	C5	107.576
C3	C1	C4	111.298	C3	C1	C5	111.298
C4	C1	C5	111.298

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

using model chemistry: mPW1PW91/6-311G**

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	-0.170
2	H	0.266
3	C	0.191
4	C	0.191
5	C	0.191
6	N	-0.223
7	N	-0.223
8	N	-0.223

<r²>	199.966
(<r²>)^1/2	14.141

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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