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	hartrees
Energy at 0K	-313.045786
Energy at 298.15K
HF Energy	-313.045786
Nuclear repulsion energy	207.455113

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	3338	3338	23.25	46.84	0.25	0.40
2	A₁	2440	2440	4.35	36.10	0.06	0.10
3	A₁	882	882	3.03	5.13	0.11	0.19
4	A₁	585	585	0.62	2.58	0.00	0.00
5	A₁	169	169	12.75	1.97	0.72	0.83
6	A₂	372	372	0.00	0.00	0.75	0.86
7	E	2432	2432	49.78	10.74	0.75	0.86
7	E	2432	2432	49.85	10.71	0.75	0.86
8	E	1364	1364	2.61	6.17	0.75	0.86
8	E	1363	1363	2.63	6.17	0.75	0.86
9	E	1059	1059	16.08	2.90	0.75	0.86
9	E	1059	1059	16.07	2.92	0.75	0.86
10	E	585	585	0.03	1.16	0.75	0.86
10	E	585	585	0.03	1.15	0.75	0.86
11	E	367	367	0.05	2.35	0.75	0.86
11	E	367	367	0.05	2.34	0.75	0.86
12	E	133	133	4.21	3.36	0.75	0.86
12	E	132	132	4.22	3.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.543
H2	0.000	0.000	1.660
C3	0.000	1.434	0.070
C4	1.242	-0.717	0.070
C5	-1.242	-0.717	0.070
N6	0.000	2.569	-0.294
N7	2.225	-1.284	-0.294
N8	-2.225	-1.284	-0.294

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1161	1.5099	1.5099	1.5099	2.7020	2.7020	2.7020
H2	1.1161		2.1405	2.1405	2.1405	3.2275	3.2275	3.2275
C3	1.5099	2.1405		2.4833	2.4833	1.1922	3.5313	3.5313
C4	1.5099	2.1405	2.4833		2.4833	3.5313	1.1922	3.5313
C5	1.5099	2.1405	2.4833	2.4833		3.5313	3.5313	1.1922
N6	2.7020	3.2275	1.1922	3.5313	3.5313		4.4493	4.4493
N7	2.7020	3.2275	3.5313	1.1922	3.5313	4.4493		4.4493
N8	2.7020	3.2275	3.5313	3.5313	1.1922	4.4493	4.4493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.538	C1	C4	N7	179.538
C1	C5	N8	179.538	H2	C1	C3	108.269
H2	C1	C4	108.269	H2	C1	C5	108.269
C3	C1	C4	110.646	C3	C1	C5	110.646
C4	C1	C5	110.646

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

using model chemistry: wB97X-D/STO-3G

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	-0.046
2	H	0.168
3	C	0.088
4	C	0.088
5	C	0.088
6	N	-0.129
7	N	-0.129
8	N	-0.129

	x	y	z
x	4.780	0.000	0.000
y	0.000	4.777	0.001
z	0.000	0.001	2.418

<r²>	207.578
(<r²>)^1/2	14.408

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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