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	hartrees
Energy at 0K	-317.156525
Energy at 298.15K
HF Energy	-317.156525
Nuclear repulsion energy	213.828695

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	3082	3082	12.87	77.46	0.14	0.25
2	A₁	2454	2454	0.03	104.41	0.06	0.11
3	A₁	859	859	6.30	6.57	0.12	0.21
4	A₁	585	585	0.39	3.24	0.00	0.01
5	A₁	171	171	21.41	2.92	0.71	0.83
6	A₂	373	373	0.00	0.01	0.75	0.86
7	E	2450	2450	0.52	30.71	0.75	0.86
7	E	2450	2450	0.52	30.74	0.75	0.86
8	E	1315	1315	2.16	2.88	0.75	0.86
8	E	1315	1315	2.17	2.88	0.75	0.86
9	E	1056	1056	21.47	2.03	0.75	0.86
9	E	1056	1056	21.42	2.02	0.75	0.86
10	E	594	594	0.05	2.83	0.75	0.86
10	E	594	594	0.05	2.84	0.75	0.86
11	E	372	372	0.17	3.83	0.75	0.86
11	E	372	372	0.17	3.84	0.75	0.86
12	E	135	135	7.06	5.25	0.75	0.86
12	E	135	135	7.06	5.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.608
C3	0.000	1.401	0.059
C4	1.214	-0.701	0.059
C5	-1.214	-0.701	0.059
N6	0.000	2.498	-0.273
N7	2.163	-1.249	-0.273
N8	-2.163	-1.249	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0963	1.4726	1.4726	1.4726	2.6179	2.6179	2.6179
H2	1.0963		2.0887	2.0887	2.0887	3.1265	3.1265	3.1265
C3	1.4726	2.0887		2.4272	2.4272	1.1454	3.4369	3.4369
C4	1.4726	2.0887	2.4272		2.4272	3.4369	1.1454	3.4369
C5	1.4726	2.0887	2.4272	2.4272		3.4369	3.4369	1.1454
N6	2.6179	3.1265	1.1454	3.4369	3.4369		4.3261	4.3261
N7	2.6179	3.1265	3.4369	1.1454	3.4369	4.3261		4.3261
N8	2.6179	3.1265	3.4369	3.4369	1.1454	4.3261	4.3261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.933	C1	C4	N7	178.933
C1	C5	N8	178.933	H2	C1	C3	107.898
H2	C1	C4	107.898	H2	C1	C5	107.898
C3	C1	C4	110.997	C3	C1	C5	110.997
C4	C1	C5	110.997

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

using model chemistry: M06-2X/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	-0.409
2	H	0.376
3	C	0.223
4	C	0.223
5	C	0.223
6	N	-0.212
7	N	-0.212
8	N	-0.212

	x	y	z
x	7.942	0.000	0.000
y	0.000	7.942	-0.000
z	0.000	-0.000	4.771

<r²>	200.047
(<r²>)^1/2	14.144

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

using model chemistry: M06-2X/6-311G*

States and conformations

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