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	hartrees
Energy at 0K	-316.563063
Energy at 298.15K
HF Energy	-315.400821
Nuclear repulsion energy	211.772519

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	3095	2936	8.30	81.45	0.14	0.25
2	A₁	2194	2081	1.69	54.70	0.05	0.10
3	A₁	845	802	7.82	6.54	0.10	0.18
4	A₁	569	540	0.01	3.00	0.00	0.00
5	A₁	163	154	19.17	2.52	0.71	0.83
6	A₂	353	334	0.00	0.00	0.75	0.86
7	E	2201	2088	17.57	17.22	0.75	0.86
7	E	2201	2088	17.57	17.22	0.75	0.86
8	E	1302	1235	2.44	2.99	0.75	0.86
8	E	1302	1235	2.44	2.99	0.75	0.86
9	E	1043	989	14.51	1.94	0.75	0.86
9	E	1043	989	14.51	1.94	0.75	0.86
10	E	571	542	0.03	2.07	0.75	0.86
10	E	571	542	0.03	2.07	0.75	0.86
11	E	345	327	0.10	3.05	0.75	0.86
11	E	345	327	0.10	3.05	0.75	0.86
12	E	131	124	6.49	4.63	0.75	0.86
12	E	131	124	6.49	4.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.522
H2	0.000	0.000	1.620
C3	0.000	1.399	0.065
C4	1.212	-0.700	0.065
C5	-1.212	-0.700	0.065
N6	0.000	2.521	-0.282
N7	2.183	-1.260	-0.282
N8	-2.183	-1.260	-0.282

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0979	1.4720	1.4720	1.4720	2.6455	2.6455	2.6455
H2	1.0979		2.0917	2.0917	2.0917	3.1572	3.1572	3.1572
C3	1.4720	2.0917		2.4236	2.4236	1.1736	3.4580	3.4580
C4	1.4720	2.0917	2.4236		2.4236	3.4580	1.1736	3.4580
C5	1.4720	2.0917	2.4236	2.4236		3.4580	3.4580	1.1736
N6	2.6455	3.1572	1.1736	3.4580	3.4580		4.3657	4.3657
N7	2.6455	3.1572	3.4580	1.1736	3.4580	4.3657		4.3657
N8	2.6455	3.1572	3.4580	3.4580	1.1736	4.3657	4.3657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.088	C1	C4	N7	179.088
C1	C5	N8	179.088	H2	C1	C3	108.083
H2	C1	C4	108.083	H2	C1	C5	108.083
C3	C1	C4	110.823	C3	C1	C5	110.823
C4	C1	C5	110.823

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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