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	hartrees
Energy at 0K	-315.080182
Energy at 298.15K
HF Energy	-315.080182
Nuclear repulsion energy	211.282093

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	2960	2933	10.92	88.80	0.18	0.31
2	A₁	2280	2259	0.57	74.06	0.07	0.13
3	A₁	840	832	7.73	7.67	0.16	0.27
4	A₁	585	580	0.00	3.91	0.00	0.00
5	A₁	188	186	12.29	2.94	0.71	0.83
6	A₂	438	434	0.00	0.00	0.75	0.86
7	E	2271	2251	2.83	25.99	0.75	0.86
7	E	2271	2251	2.83	25.99	0.75	0.86
8	E	1275	1264	0.27	5.92	0.75	0.86
8	E	1275	1264	0.27	5.92	0.75	0.86
9	E	998	989	16.81	3.02	0.75	0.86
9	E	998	989	16.81	3.02	0.75	0.86
10	E	619	613	0.33	2.71	0.75	0.86
10	E	619	613	0.33	2.71	0.75	0.86
11	E	437	433	0.15	3.42	0.75	0.86
11	E	437	433	0.15	3.42	0.75	0.86
12	E	152	150	4.23	4.95	0.75	0.86
12	E	152	150	4.23	4.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.541
H2	0.000	0.000	1.654
C3	0.000	1.401	0.072
C4	1.214	-0.701	0.072
C5	-1.214	-0.701	0.072
N6	0.000	2.519	-0.295
N7	2.181	-1.259	-0.295
N8	-2.181	-1.259	-0.295

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1130	1.4777	1.4777	1.4777	2.6535	2.6535	2.6535
H2	1.1130		2.1133	2.1133	2.1133	3.1842	3.1842	3.1842
C3	1.4777	2.1133		2.4272	2.4272	1.1758	3.4599	3.4599
C4	1.4777	2.1133	2.4272		2.4272	3.4599	1.1758	3.4599
C5	1.4777	2.1133	2.4272	2.4272		3.4599	3.4599	1.1758
N6	2.6535	3.1842	1.1758	3.4599	3.4599		4.3623	4.3623
N7	2.6535	3.1842	3.4599	1.1758	3.4599	4.3623		4.3623
N8	2.6535	3.1842	3.4599	3.4599	1.1758	4.3623	4.3623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.660	C1	C4	N7	179.660
C1	C5	N8	179.660	H2	C1	C3	108.501
H2	C1	C4	108.501	H2	C1	C5	108.501
C3	C1	C4	110.424	C3	C1	C5	110.424
C4	C1	C5	110.424

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.553
2	H	0.368
3	C	0.479
4	C	0.479
5	C	0.479
6	N	-0.417
7	N	-0.417
8	N	-0.417

<r²>	202.355
(<r²>)^1/2	14.225

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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