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	hartrees
Energy at 0K	-316.544585
Energy at 298.15K
HF Energy	-315.371475
Nuclear repulsion energy	214.273231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3144	12.45
2	A₁	2497	2497	0.05
3	A₁	869	869	4.85
4	A₁	590	590	1.08
5	A₁	186	186	25.34
6	A₂	400	400	0.00
7	E	2489	2489	1.31
7	E	2489	2489	1.31
8	E	1338	1338	3.11
8	E	1338	1338	3.11
9	E	1077	1077	17.89
9	E	1077	1077	17.89
10	E	612	612	0.30
10	E	612	612	0.30
11	E	400	400	0.61
11	E	400	400	0.61
12	E	145	145	8.12
12	E	145	145	8.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.517
H2	0.000	0.000	1.608
C3	0.000	1.395	0.058
C4	1.208	-0.697	0.058
C5	-1.208	-0.697	0.058
N6	0.000	2.491	-0.274
N7	2.158	-1.246	-0.274
N8	-2.158	-1.246	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0914	1.4682	1.4682	1.4682	2.6138	2.6138	2.6138
H2	1.0914		2.0854	2.0854	2.0854	3.1222	3.1222	3.1222
C3	1.4682	2.0854		2.4157	2.4157	1.1457	3.4260	3.4260
C4	1.4682	2.0854	2.4157		2.4157	3.4260	1.1457	3.4260
C5	1.4682	2.0854	2.4157	2.4157		3.4260	3.4260	1.1457
N6	2.6138	3.1222	1.1457	3.4260	3.4260		4.3154	4.3154
N7	2.6138	3.1222	3.4260	1.1457	3.4260	4.3154		4.3154
N8	2.6138	3.1222	3.4260	3.4260	1.1457	4.3154	4.3154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.596	C1	C4	N7	178.596
C1	C5	N8	178.596	H2	C1	C3	108.213
H2	C1	C4	108.213	H2	C1	C5	108.213
C3	C1	C4	110.700	C3	C1	C5	110.700
C4	C1	C5	110.700

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

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