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	hartrees
Energy at 0K	-317.070967
Energy at 298.15K
HF Energy	-317.070967
Nuclear repulsion energy	212.812624

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	11.58	84.47	0.16	0.28
2	A₁	2429	2429	0.00	90.51	0.07	0.13
3	A₁	853	853	5.49	6.71	0.13	0.24
4	A₁	579	579	0.48	2.82	0.01	0.01
5	A₁	169	169	22.25	3.02	0.71	0.83
6	A₂	361	361	0.00	0.00	0.75	0.86
7	E	2425	2425	0.54	31.93	0.75	0.86
7	E	2425	2425	0.54	31.94	0.75	0.86
8	E	1302	1302	2.61	3.71	0.75	0.86
8	E	1302	1302	2.65	3.70	0.75	0.86
9	E	1045	1045	21.72	2.29	0.75	0.86
9	E	1045	1045	21.71	2.28	0.75	0.86
10	E	580	580	0.02	3.20	0.75	0.86
10	E	580	580	0.02	3.21	0.75	0.86
11	E	364	364	0.25	4.40	0.75	0.86
11	E	364	364	0.25	4.39	0.75	0.86
12	E	133	133	7.24	5.57	0.75	0.86
12	E	133	133	7.25	5.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.607
C3	0.000	1.405	0.059
C4	1.217	-0.703	0.059
C5	-1.217	-0.703	0.059
N6	0.000	2.512	-0.272
N7	2.175	-1.256	-0.272
N8	-2.175	-1.256	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0989	1.4751	1.4751	1.4751	2.6299	2.6299	2.6299
H2	1.0989		2.0908	2.0908	2.0908	3.1366	3.1366	3.1366
C3	1.4751	2.0908		2.4335	2.4335	1.1548	3.4525	3.4525
C4	1.4751	2.0908	2.4335		2.4335	3.4525	1.1548	3.4525
C5	1.4751	2.0908	2.4335	2.4335		3.4525	3.4525	1.1548
N6	2.6299	3.1366	1.1548	3.4525	3.4525		4.3501	4.3501
N7	2.6299	3.1366	3.4525	1.1548	3.4525	4.3501		4.3501
N8	2.6299	3.1366	3.4525	3.4525	1.1548	4.3501	4.3501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.892	C1	C4	N7	178.892
C1	C5	N8	178.892	H2	C1	C3	107.739
H2	C1	C4	107.739	H2	C1	C5	107.739
C3	C1	C4	111.147	C3	C1	C5	111.147
C4	C1	C5	111.147

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	-0.245
2	H	0.287
3	C	0.386
4	C	0.386
5	C	0.386
6	N	-0.400
7	N	-0.400
8	N	-0.400

<r²>	201.290
(<r²>)^1/2	14.188

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)