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	hartrees
Energy at 0K	-312.771844
Energy at 298.15K
HF Energy	-312.771844
Nuclear repulsion energy	205.416436

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	3208	2931	20.10	53.18	0.23	0.37
2	A₁	2288	2090	4.36	50.43	0.06	0.12
3	A₁	838	766	2.44	4.72	0.09	0.17
4	A₁	557	509	0.21	3.01	0.01	0.01
5	A₁	157	144	10.10	2.01	0.71	0.83
6	A₂	346	316	0.00	0.00	0.75	0.86
7	E	2274	2078	47.93	14.46	0.75	0.86
7	E	2274	2078	47.93	14.46	0.75	0.86
8	E	1290	1179	1.14	6.66	0.75	0.86
8	E	1290	1179	1.14	6.66	0.75	0.86
9	E	995	909	10.33	2.15	0.75	0.86
9	E	995	909	10.33	2.15	0.75	0.86
10	E	550	503	0.08	0.77	0.75	0.86
10	E	550	503	0.08	0.77	0.75	0.86
11	E	343	313	0.02	1.97	0.75	0.86
11	E	343	313	0.02	1.97	0.75	0.86
12	E	122	112	3.34	3.48	0.75	0.86
12	E	122	112	3.34	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
H2	0.000	0.000	1.674
C3	0.000	1.441	0.073
C4	1.248	-0.721	0.073
C5	-1.248	-0.721	0.073
N6	0.000	2.595	-0.299
N7	2.247	-1.297	-0.299
N8	-2.247	-1.297	-0.299

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1258	1.5172	1.5172	1.5172	2.7292	2.7292	2.7292
H2	1.1258		2.1538	2.1538	2.1538	3.2591	3.2591	3.2591
C3	1.5172	2.1538		2.4959	2.4959	1.2119	3.5616	3.5616
C4	1.5172	2.1538	2.4959		2.4959	3.5616	1.2119	3.5616
C5	1.5172	2.1538	2.4959	2.4959		3.5616	3.5616	1.2119
N6	2.7292	3.2591	1.2119	3.5616	3.5616		4.4940	4.4940
N7	2.7292	3.2591	3.5616	1.2119	3.5616	4.4940		4.4940
N8	2.7292	3.2591	3.5616	3.5616	1.2119	4.4940	4.4940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.614	C1	C4	N7	179.614
C1	C5	N8	179.614	H2	C1	C3	108.240
H2	C1	C4	108.240	H2	C1	C5	108.240
C3	C1	C4	110.674	C3	C1	C5	110.674
C4	C1	C5	110.674

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

using model chemistry: PBEPBE/STO-3G

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	-0.062
2	H	0.171
3	C	0.087
4	C	0.087
5	C	0.087
6	N	-0.123
7	N	-0.123
8	N	-0.123

<r²>	210.622
(<r²>)^1/2	14.513

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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