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	hartrees
Energy at 0K	-317.123104
Energy at 298.15K
HF Energy	-317.123104
Nuclear repulsion energy	212.861183

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	3058	2931	12.23	86.18	0.14	0.24
2	A₁	2417	2317	0.00	109.60	0.06	0.12
3	A₁	848	813	5.27	6.55	0.10	0.18
4	A₁	582	558	0.16	3.24	0.00	0.00
5	A₁	168	161	19.57	2.60	0.71	0.83
6	A₂	365	350	0.00	0.00	0.75	0.86
7	E	2413	2312	0.27	32.44	0.75	0.86
7	E	2413	2312	0.27	32.44	0.75	0.86
8	E	1277	1224	3.80	3.08	0.75	0.86
8	E	1277	1224	3.80	3.08	0.75	0.86
9	E	1050	1006	18.00	1.76	0.75	0.86
9	E	1050	1006	18.00	1.76	0.75	0.86
10	E	582	557	0.01	2.32	0.75	0.86
10	E	582	557	0.01	2.32	0.75	0.86
11	E	364	349	0.11	3.35	0.75	0.86
11	E	364	349	0.11	3.35	0.75	0.86
12	E	133	128	6.39	4.76	0.75	0.86
12	E	133	128	6.39	4.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.607
C3	0.000	1.403	0.058
C4	1.215	-0.701	0.058
C5	-1.215	-0.701	0.058
N6	0.000	2.512	-0.270
N7	2.176	-1.256	-0.270
N8	-2.176	-1.256	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1053	1.4715	1.4715	1.4715	2.6281	2.6281	2.6281
H2	1.1053		2.0902	2.0902	2.0902	3.1361	3.1361	3.1361
C3	1.4715	2.0902		2.4299	2.4299	1.1567	3.4512	3.4512
C4	1.4715	2.0902	2.4299		2.4299	3.4512	1.1567	3.4512
C5	1.4715	2.0902	2.4299	2.4299		3.4512	3.4512	1.1567
N6	2.6281	3.1361	1.1567	3.4512	3.4512		4.3513	4.3513
N7	2.6281	3.1361	3.4512	1.1567	3.4512	4.3513		4.3513
N8	2.6281	3.1361	3.4512	3.4512	1.1567	4.3513	4.3513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.890	C1	C4	N7	178.890
C1	C5	N8	178.890	H2	C1	C3	107.569
H2	C1	C4	107.569	H2	C1	C5	107.569
C3	C1	C4	111.305	C3	C1	C5	111.305
C4	C1	C5	111.305

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.083
2	H	0.168
3	C	0.059
4	C	0.059
5	C	0.059
6	N	-0.088
7	N	-0.088
8	N	-0.088

<r²>	201.070
(<r²>)^1/2	14.180

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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