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	hartrees
Energy at 0K	-315.461011
Energy at 298.15K
HF Energy	-315.461011
Nuclear repulsion energy	214.244410

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	2917	2887	20.99	95.59	0.12	0.22
2	A₁	2348	2324	0.01	133.38	0.06	0.12
3	A₁	829	820	3.54	6.36	0.10	0.18
4	A₁	573	567	0.17	3.10	0.00	0.00
5	A₁	162	161	19.93	2.80	0.72	0.83
6	A₂	360	356	0.00	0.00	0.75	0.86
7	E	2344	2319	0.63	37.97	0.75	0.86
7	E	2344	2319	0.63	37.97	0.75	0.86
8	E	1226	1213	0.67	3.44	0.75	0.86
8	E	1226	1213	0.67	3.44	0.75	0.86
9	E	1031	1020	11.93	1.65	0.75	0.86
9	E	1031	1020	11.93	1.65	0.75	0.86
10	E	570	564	0.02	2.50	0.75	0.86
10	E	570	564	0.02	2.50	0.75	0.86
11	E	359	355	0.03	3.51	0.75	0.86
11	E	359	355	0.03	3.51	0.75	0.86
12	E	128	127	6.49	5.00	0.75	0.86
12	E	128	127	6.49	5.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.608
C3	0.000	1.389	0.059
C4	1.203	-0.694	0.059
C5	-1.203	-0.694	0.059
N6	0.000	2.496	-0.269
N7	2.161	-1.248	-0.269
N8	-2.161	-1.248	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1125	1.4555	1.4555	1.4555	2.6101	2.6101	2.6101
H2	1.1125		2.0802	2.0802	2.0802	3.1226	3.1226	3.1226
C3	1.4555	2.0802		2.4050	2.4050	1.1546	3.4248	3.4248
C4	1.4555	2.0802	2.4050		2.4050	3.4248	1.1546	3.4248
C5	1.4555	2.0802	2.4050	2.4050		3.4248	3.4248	1.1546
N6	2.6101	3.1226	1.1546	3.4248	3.4248		4.3227	4.3227
N7	2.6101	3.1226	3.4248	1.1546	3.4248	4.3227		4.3227
N8	2.6101	3.1226	3.4248	3.4248	1.1546	4.3227	4.3227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.043	C1	C4	N7	179.043
C1	C5	N8	179.043	H2	C1	C3	107.450
H2	C1	C4	107.450	H2	C1	C5	107.450
C3	C1	C4	111.415	C3	C1	C5	111.415
C4	C1	C5	111.415

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

using model chemistry: SVWN/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	-0.255
2	H	0.294
3	C	0.152
4	C	0.152
5	C	0.152
6	N	-0.165
7	N	-0.165
8	N	-0.165

<r²>	198.937
(<r²>)^1/2	14.104

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

using model chemistry: SVWN/6-311G**

States and conformations

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