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	hartrees
Energy at 0K	-317.200728
Energy at 298.15K
HF Energy	-317.200728
Nuclear repulsion energy	213.990082

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	3048	2908	15.37	88.12	0.11	0.20
2	A₁	2424	2313	0.03	142.74	0.05	0.09
3	A₁	851	812	5.47	5.60	0.13	0.23
4	A₁	583	556	0.39	3.32	0.00	0.00
5	A₁	170	162	22.45	2.92	0.72	0.84
6	A₂	368	351	0.00	0.00	0.75	0.86
7	E	2418	2307	0.49	32.85	0.75	0.86
7	E	2418	2307	0.49	32.86	0.75	0.86
8	E	1296	1236	2.20	3.11	0.75	0.86
8	E	1296	1236	2.20	3.11	0.75	0.86
9	E	1046	998	19.50	1.42	0.75	0.86
9	E	1046	998	19.50	1.42	0.75	0.86
10	E	588	561	0.01	3.07	0.75	0.86
10	E	588	561	0.01	3.07	0.75	0.86
11	E	367	350	0.14	3.88	0.75	0.86
11	E	367	350	0.14	3.89	0.75	0.86
12	E	135	129	7.21	5.44	0.75	0.86
12	E	135	129	7.21	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.595
C3	0.000	1.399	0.056
C4	1.212	-0.700	0.056
C5	-1.212	-0.700	0.056
N6	0.000	2.500	-0.266
N7	2.165	-1.250	-0.266
N8	-2.165	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0979	1.4673	1.4673	1.4673	2.6138	2.6138	2.6138
H2	1.0979		2.0802	2.0802	2.0802	3.1164	3.1164	3.1164
C3	1.4673	2.0802		2.4239	2.4239	1.1466	3.4367	3.4367
C4	1.4673	2.0802	2.4239		2.4239	3.4367	1.1466	3.4367
C5	1.4673	2.0802	2.4239	2.4239		3.4367	3.4367	1.1466
N6	2.6138	3.1164	1.1466	3.4367	3.4367		4.3303	4.3303
N7	2.6138	3.1164	3.4367	1.1466	3.4367	4.3303		4.3303
N8	2.6138	3.1164	3.4367	3.4367	1.1466	4.3303	4.3303

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

using model chemistry: mPW1PW91/TZVP

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: mPW1PW91/TZVP

States and conformations

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