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	hartrees
Energy at 0K	-315.189779
Energy at 298.15K
HF Energy	-315.189779
Nuclear repulsion energy	214.135169

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	3208	2897	11.57	81.72	0.17	0.30
2	A₁	2587	2336	0.23	81.99	0.06	0.11
3	A₁	937	846	15.69	9.44	0.21	0.35
4	A₁	629	568	0.43	4.24	0.00	0.01
5	A₁	193	175	23.25	3.75	0.70	0.83
6	A₂	409	369	0.00	0.00	0.75	0.86
7	E	2584	2333	1.01	24.62	0.75	0.86
7	E	2584	2333	1.01	24.62	0.75	0.86
8	E	1455	1314	1.56	4.23	0.75	0.86
8	E	1455	1314	1.56	4.23	0.75	0.86
9	E	1122	1013	51.27	5.24	0.75	0.86
9	E	1122	1013	51.27	5.24	0.75	0.86
10	E	645	582	0.02	5.49	0.75	0.86
10	E	645	582	0.02	5.49	0.75	0.86
11	E	411	371	0.05	6.95	0.75	0.86
11	E	411	371	0.05	6.95	0.75	0.86
12	E	153	138	7.69	7.01	0.75	0.86
12	E	153	138	7.69	7.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.590
C3	0.000	1.401	0.057
C4	1.213	-0.701	0.057
C5	-1.213	-0.701	0.057
N6	0.000	2.497	-0.268
N7	2.163	-1.249	-0.268
N8	-2.163	-1.249	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0873	1.4704	1.4704	1.4704	2.6134	2.6134	2.6134
H2	1.0873		2.0772	2.0772	2.0772	3.1127	3.1127	3.1127
C3	1.4704	2.0772		2.4268	2.4268	1.1431	3.4355	3.4355
C4	1.4704	2.0772	2.4268		2.4268	3.4355	1.1431	3.4355
C5	1.4704	2.0772	2.4268	2.4268		3.4355	3.4355	1.1431
N6	2.6134	3.1127	1.1431	3.4355	3.4355		4.3251	4.3251
N7	2.6134	3.1127	3.4355	1.1431	3.4355	4.3251		4.3251
N8	2.6134	3.1127	3.4355	3.4355	1.1431	4.3251	4.3251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.845	C1	C4	N7	178.845
C1	C5	N8	178.845	H2	C1	C3	107.664
H2	C1	C4	107.664	H2	C1	C5	107.664
C3	C1	C4	111.216	C3	C1	C5	111.216
C4	C1	C5	111.216

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

using model chemistry: HF/6-31G

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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Number	Element	Mulliken
1	C	-0.159
2	H	0.341
3	C	0.166
4	C	0.166
5	C	0.166
6	N	-0.227
7	N	-0.227
8	N	-0.227

<r²>	200.880
(<r²>)^1/2	14.173

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

using model chemistry: HF/6-31G

States and conformations

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