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	hartrees
Energy at 0K	-52.824618
Energy at 298.15K
HF Energy	-52.824618
Nuclear repulsion energy	101.449714

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	3041	2948	5.25	88.61	0.13	0.24
2	A₁	2332	2261	0.17	139.72	0.05	0.09
3	A₁	829	804	9.89	8.28	0.10	0.19
4	A₁	555	538	0.04	4.02	0.00	0.00
5	A₁	161	157	19.36	3.02	0.72	0.83
6	A₂	343	333	0.00	0.00	0.75	0.86
7	E	2326	2255	1.68	32.43	0.75	0.86
7	E	2326	2255	1.67	32.42	0.75	0.86
8	E	1286	1246	4.66	3.83	0.75	0.86
8	E	1286	1246	4.66	3.84	0.75	0.86
9	E	1003	973	28.02	2.13	0.75	0.86
9	E	1003	973	28.03	2.13	0.75	0.86
10	E	560	543	0.08	2.46	0.75	0.86
10	E	560	543	0.08	2.46	0.75	0.86
11	E	341	331	0.05	3.77	0.75	0.86
11	E	341	331	0.05	3.78	0.75	0.86
12	E	129	125	6.39	5.47	0.75	0.86
12	E	129	125	6.39	5.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.518
H2	0.000	0.000	1.619
C3	0.000	1.418	0.059
C4	1.228	-0.709	0.059
C5	-1.228	-0.709	0.059
N6	0.000	2.530	-0.276
N7	2.191	-1.265	-0.276
N8	-2.191	-1.265	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1005	1.4902	1.4902	1.4902	2.6517	2.6517	2.6517
H2	1.1005		2.1078	2.1078	2.1078	3.1607	3.1607	3.1607
C3	1.4902	2.1078		2.4555	2.4555	1.1616	3.4799	3.4799
C4	1.4902	2.1078	2.4555		2.4555	3.4799	1.1616	3.4799
C5	1.4902	2.1078	2.4555	2.4555		3.4799	3.4799	1.1616
N6	2.6517	3.1607	1.1616	3.4799	3.4799		4.3821	4.3821
N7	2.6517	3.1607	3.4799	1.1616	3.4799	4.3821		4.3821
N8	2.6517	3.1607	3.4799	3.4799	1.1616	4.3821	4.3821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.795	C1	C4	N7	178.795
C1	C5	N8	178.795	H2	C1	C3	107.950
H2	C1	C4	107.950	H2	C1	C5	107.950
C3	C1	C4	110.949	C3	C1	C5	110.949
C4	C1	C5	110.949

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

using model chemistry: B3LYP/CEP-121G*

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	0.263
2	H	0.284
3	C	-0.267
4	C	-0.267
5	C	-0.267
6	N	0.084
7	N	0.084
8	N	0.084

	x	y	z	Total
	0.000	0.000	2.818	2.818
CHELPG
AIM
ESP

	x	y	z
x	8.529	0.000	0.000
y	0.000	8.530	-0.000
z	0.000	-0.000	5.112

<r²>	152.840
(<r²>)^1/2	12.363

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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