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	hartrees
Energy at 0K	-315.073250
Energy at 298.15K
HF Energy	-314.819086
Nuclear repulsion energy	211.866995

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	3075	3075	9.70	78.58	0.20	0.33
2	A₁	2285	2285	1.06	47.76	0.06	0.12
3	A₁	868	868	10.31	7.57	0.17	0.29
4	A₁	594	594	0.05	3.94	0.00	0.00
5	A₁	195	195	14.44	2.78	0.71	0.83
6	A₂	441	441	0.00	0.00	0.75	0.86
7	E	2280	2280	7.79	17.70	0.75	0.86
7	E	2280	2280	7.79	17.71	0.75	0.86
8	E	1350	1350	0.03	5.19	0.75	0.86
8	E	1350	1350	0.03	5.19	0.75	0.86
9	E	1022	1022	21.79	3.70	0.75	0.86
9	E	1022	1022	21.79	3.70	0.75	0.86
10	E	629	629	0.09	2.90	0.75	0.86
10	E	629	629	0.09	2.90	0.75	0.86
11	E	438	438	0.02	3.66	0.75	0.86
11	E	438	438	0.02	3.67	0.75	0.86
12	E	157	157	4.96	4.79	0.75	0.86
12	E	157	157	4.96	4.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.537
H2	0.000	0.000	1.637
C3	0.000	1.399	0.070
C4	1.212	-0.700	0.070
C5	-1.212	-0.700	0.070
N6	0.000	2.513	-0.291
N7	2.177	-1.257	-0.291
N8	-2.177	-1.257	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0996	1.4754	1.4754	1.4754	2.6463	2.6463	2.6463
H2	1.0996		2.1008	2.1008	2.1008	3.1676	3.1676	3.1676
C3	1.4754	2.1008		2.4239	2.4239	1.1710	3.4530	3.4530
C4	1.4754	2.1008	2.4239		2.4239	3.4530	1.1710	3.4530
C5	1.4754	2.1008	2.4239	2.4239		3.4530	3.4530	1.1710
N6	2.6463	3.1676	1.1710	3.4530	3.4530		4.3534	4.3534
N7	2.6463	3.1676	3.4530	1.1710	3.4530	4.3534		4.3534
N8	2.6463	3.1676	3.4530	3.4530	1.1710	4.3534	4.3534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.500	C1	C4	N7	179.500
C1	C5	N8	179.500	H2	C1	C3	108.459
H2	C1	C4	108.459	H2	C1	C5	108.459
C3	C1	C4	110.464	C3	C1	C5	110.464
C4	C1	C5	110.464

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*

States and conformations

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