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	hartrees
Energy at 0K	-317.069683
Energy at 298.15K
HF Energy	-317.069683
Nuclear repulsion energy	212.797222

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	3072	2914	11.14	83.38	0.17	0.29
2	A₁	2429	2304	0.01	90.22	0.07	0.13
3	A₁	857	813	5.48	6.87	0.14	0.24
4	A₁	579	549	0.51	2.82	0.01	0.01
5	A₁	170	161	22.16	3.02	0.71	0.83
6	A₂	361	343	0.00	0.00	0.75	0.86
7	E	2425	2300	0.57	31.77	0.75	0.86
7	E	2425	2300	0.57	31.78	0.75	0.86
8	E	1317	1249	2.47	3.75	0.75	0.86
8	E	1317	1249	2.50	3.74	0.75	0.86
9	E	1047	993	22.20	2.37	0.75	0.86
9	E	1047	993	22.20	2.36	0.75	0.86
10	E	580	550	0.02	3.19	0.75	0.86
10	E	580	550	0.02	3.20	0.75	0.86
11	E	364	345	0.27	4.38	0.75	0.86
11	E	364	345	0.27	4.37	0.75	0.86
12	E	133	126	7.24	5.56	0.75	0.86
12	E	133	126	7.25	5.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
H2	0.000	0.000	1.609
C3	0.000	1.405	0.059
C4	1.217	-0.702	0.059
C5	-1.217	-0.702	0.059
N6	0.000	2.511	-0.273
N7	2.175	-1.256	-0.273
N8	-2.175	-1.256	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0995	1.4756	1.4756	1.4756	2.6303	2.6303	2.6303
H2	1.0995		2.0923	2.0923	2.0923	3.1383	3.1383	3.1383
C3	1.4756	2.0923		2.4335	2.4335	1.1548	3.4522	3.4522
C4	1.4756	2.0923	2.4335		2.4335	3.4522	1.1548	3.4522
C5	1.4756	2.0923	2.4335	2.4335		3.4522	3.4522	1.1548
N6	2.6303	3.1383	1.1548	3.4522	3.4522		4.3493	4.3493
N7	2.6303	3.1383	3.4522	1.1548	3.4522	4.3493		4.3493
N8	2.6303	3.1383	3.4522	3.4522	1.1548	4.3493	4.3493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.911	C1	C4	N7	178.911
C1	C5	N8	178.911	H2	C1	C3	107.796
H2	C1	C4	107.796	H2	C1	C5	107.796
C3	C1	C4	111.093	C3	C1	C5	111.093
C4	C1	C5	111.093

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

using model chemistry: wB97X-D/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	-0.309
2	H	0.325
3	C	0.395
4	C	0.395
5	C	0.395
6	N	-0.400
7	N	-0.400
8	N	-0.400

<r²>	201.271
(<r²>)^1/2	14.187

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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