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	hartrees
Energy at 0K	-316.929378
Energy at 298.15K
HF Energy	-316.580545
Nuclear repulsion energy	211.743262

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	3076	2926	11.04	87.74	0.12	0.21
2	A₁	2308	2195	0.38	127.27	0.04	0.08
3	A₁	843	802	8.05	7.68	0.10	0.18
4	A₁	568	540	0.08	4.36	0.00	0.00
5	A₁	166	158	22.19	2.73	0.68	0.81
6	A₂	344	327	0.00	0.00	0.75	0.86
7	E	2306	2193	4.49	26.11	0.75	0.86
7	E	2306	2193	4.49	26.11	0.75	0.86
8	E	1304	1240	4.08	3.37	0.75	0.86
8	E	1304	1240	4.08	3.37	0.75	0.86
9	E	1034	983	21.33	1.80	0.75	0.86
9	E	1034	983	21.33	1.80	0.75	0.86
10	E	566	538	0.08	2.48	0.75	0.86
10	E	566	538	0.08	2.48	0.75	0.86
11	E	346	329	0.09	3.69	0.75	0.86
11	E	346	329	0.09	3.69	0.75	0.86
12	E	130	124	7.04	5.42	0.75	0.86
12	E	130	124	7.04	5.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.602
C3	0.000	1.407	0.057
C4	1.218	-0.703	0.057
C5	-1.218	-0.703	0.057
N6	0.000	2.527	-0.269
N7	2.189	-1.264	-0.269
N8	-2.189	-1.264	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0973	1.4767	1.4767	1.4767	2.6431	2.6431	2.6431
H2	1.0973		2.0902	2.0902	2.0902	3.1447	3.1447	3.1447
C3	1.4767	2.0902		2.4368	2.4368	1.1666	3.4680	3.4680
C4	1.4767	2.0902	2.4368		2.4368	3.4680	1.1666	3.4680
C5	1.4767	2.0902	2.4368	2.4368		3.4680	3.4680	1.1666
N6	2.6431	3.1447	1.1666	3.4680	3.4680		4.3771	4.3771
N7	2.6431	3.1447	3.4680	1.1666	3.4680	4.3771		4.3771
N8	2.6431	3.1447	3.4680	3.4680	1.1666	4.3771	4.3771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.527	C1	C4	N7	178.527
C1	C5	N8	178.527	H2	C1	C3	107.686
H2	C1	C4	107.686	H2	C1	C5	107.686
C3	C1	C4	111.195	C3	C1	C5	111.195
C4	C1	C5	111.195

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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