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	hartrees
Energy at 0K	-317.101030
Energy at 298.15K
HF Energy	-317.101030
Nuclear repulsion energy	210.927323

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	3025	2911	7.59	93.07	0.16	0.28
2	A₁	2313	2225	0.04	92.08	0.07	0.13
3	A₁	844	812	11.76	8.45	0.15	0.27
4	A₁	575	553	0.02	4.46	0.00	0.00
5	A₁	168	161	16.39	3.50	0.71	0.83
6	A₂	351	338	0.00	0.00	0.75	0.86
7	E	2306	2218	0.54	29.78	0.75	0.86
7	E	2306	2218	0.55	29.79	0.75	0.86
8	E	1314	1264	0.43	5.11	0.75	0.86
8	E	1314	1264	0.43	5.11	0.75	0.86
9	E	1017	979	27.12	3.46	0.75	0.86
9	E	1017	979	27.12	3.47	0.75	0.86
10	E	571	550	0.65	3.36	0.75	0.86
10	E	571	550	0.65	3.36	0.75	0.86
11	E	356	342	0.03	5.22	0.75	0.86
11	E	356	342	0.03	5.22	0.75	0.86
12	E	132	127	5.47	6.56	0.75	0.86
12	E	132	127	5.47	6.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.509
H2	0.000	0.000	1.611
C3	0.000	1.411	0.061
C4	1.222	-0.705	0.061
C5	-1.222	-0.705	0.061
N6	0.000	2.535	-0.275
N7	2.196	-1.268	-0.275
N8	-2.196	-1.268	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1022	1.4800	1.4800	1.4800	2.6536	2.6536	2.6536
H2	1.1022		2.0957	2.0957	2.0957	3.1598	3.1598	3.1598
C3	1.4800	2.0957		2.4433	2.4433	1.1737	3.4794	3.4794
C4	1.4800	2.0957	2.4433		2.4433	3.4794	1.1737	3.4794
C5	1.4800	2.0957	2.4433	2.4433		3.4794	3.4794	1.1737
N6	2.6536	3.1598	1.1737	3.4794	3.4794		4.3911	4.3911
N7	2.6536	3.1598	3.4794	1.1737	3.4794	4.3911		4.3911
N8	2.6536	3.1598	3.4794	3.4794	1.1737	4.3911	4.3911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.035	C1	C4	N7	179.035
C1	C5	N8	179.035	H2	C1	C3	107.607
H2	C1	C4	107.607	H2	C1	C5	107.607
C3	C1	C4	111.270	C3	C1	C5	111.270
C4	C1	C5	111.270

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

using model chemistry: TPSSh/6-31G

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	-0.265
2	H	0.316
3	C	0.230
4	C	0.230
5	C	0.230
6	N	-0.247
7	N	-0.247
8	N	-0.247

<r²>	204.550
(<r²>)^1/2	14.302

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

using model chemistry: TPSSh/6-31G

States and conformations

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