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	hartrees
Energy at 0K	-316.985679
Energy at 298.15K
HF Energy	-316.589854
Nuclear repulsion energy	212.866335

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	3070	3070	9.17	79.00	0.15	0.26
2	A₁	2321	2321	0.32	90.88	0.06	0.11
3	A₁	846	846	4.46	6.97	0.09	0.17
4	A₁	575	575	0.64	3.47	0.00	0.00
5	A₁	173	173	23.07	2.26	0.70	0.82
6	A₂	370	370	0.00	0.00	0.75	0.86
7	E	2317	2317	4.63	25.73	0.75	0.86
7	E	2317	2317	4.64	25.73	0.75	0.86
8	E	1297	1297	2.99	3.17	0.75	0.86
8	E	1297	1297	2.99	3.17	0.75	0.86
9	E	1035	1035	16.03	2.02	0.75	0.86
9	E	1035	1035	16.03	2.02	0.75	0.86
10	E	581	581	0.05	1.91	0.75	0.86
10	E	581	581	0.05	1.91	0.75	0.86
11	E	370	370	0.41	2.72	0.75	0.86
11	E	370	370	0.41	2.72	0.75	0.86
12	E	136	136	7.41	4.19	0.75	0.86
12	E	136	136	7.41	4.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.608
C3	0.000	1.400	0.059
C4	1.212	-0.700	0.059
C5	-1.212	-0.700	0.059
N6	0.000	2.510	-0.273
N7	2.174	-1.255	-0.273
N8	-2.174	-1.255	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0965	1.4709	1.4709	1.4709	2.6301	2.6301	2.6301
H2	1.0965		2.0875	2.0875	2.0875	3.1368	3.1368	3.1368
C3	1.4709	2.0875		2.4242	2.4242	1.1593	3.4475	3.4475
C4	1.4709	2.0875	2.4242		2.4242	3.4475	1.1593	3.4475
C5	1.4709	2.0875	2.4242	2.4242		3.4475	3.4475	1.1593
N6	2.6301	3.1368	1.1593	3.4475	3.4475		4.3482	4.3482
N7	2.6301	3.1368	3.4475	1.1593	3.4475	4.3482		4.3482
N8	2.6301	3.1368	3.4475	3.4475	1.1593	4.3482	4.3482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.730	C1	C4	N7	178.730
C1	C5	N8	178.730	H2	C1	C3	107.908
H2	C1	C4	107.908	H2	C1	C5	107.908
C3	C1	C4	110.988	C3	C1	C5	110.988
C4	C1	C5	110.988

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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