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	hartrees
Energy at 0K	-312.821596
Energy at 298.15K
HF Energy	-312.821596
Nuclear repulsion energy	207.746508

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	3334	2944	24.67	49.29	0.24	0.39
2	A₁	2435	2151	4.02	42.60	0.06	0.11
3	A₁	883	780	2.43	4.64	0.11	0.19
4	A₁	587	519	0.59	2.42	0.00	0.00
5	A₁	169	149	12.27	1.93	0.71	0.83
6	A₂	375	331	0.00	0.00	0.75	0.86
7	E	2426	2143	46.22	12.68	0.75	0.86
7	E	2426	2143	46.22	12.68	0.75	0.86
8	E	1354	1196	1.78	6.23	0.75	0.86
8	E	1354	1196	1.78	6.23	0.75	0.86
9	E	1061	937	13.39	2.43	0.75	0.86
9	E	1061	937	13.39	2.43	0.75	0.86
10	E	585	517	0.01	1.11	0.75	0.86
10	E	585	517	0.01	1.11	0.75	0.86
11	E	370	327	0.02	2.24	0.75	0.86
11	E	370	327	0.02	2.24	0.75	0.86
12	E	131	116	4.05	3.28	0.75	0.86
12	E	131	116	4.05	3.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.541
H2	0.000	0.000	1.657
C3	0.000	1.429	0.070
C4	1.238	-0.715	0.070
C5	-1.238	-0.715	0.070
N6	0.000	2.566	-0.294
N7	2.222	-1.283	-0.294
N8	-2.222	-1.283	-0.294

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1163	1.5049	1.5049	1.5049	2.6980	2.6980	2.6980
H2	1.1163		2.1357	2.1357	2.1357	3.2231	3.2231	3.2231
C3	1.5049	2.1357		2.4758	2.4758	1.1931	3.5250	3.5250
C4	1.5049	2.1357	2.4758		2.4758	3.5250	1.1931	3.5250
C5	1.5049	2.1357	2.4758	2.4758		3.5250	3.5250	1.1931
N6	2.6980	3.2231	1.1931	3.5250	3.5250		4.4438	4.4438
N7	2.6980	3.2231	3.5250	1.1931	3.5250	4.4438		4.4438
N8	2.6980	3.2231	3.5250	3.5250	1.1931	4.4438	4.4438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.546	C1	C4	N7	179.546
C1	C5	N8	179.546	H2	C1	C3	108.221
H2	C1	C4	108.221	H2	C1	C5	108.221
C3	C1	C4	110.692	C3	C1	C5	110.692
C4	C1	C5	110.692

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.059
2	H	0.173
3	C	0.090
4	C	0.090
5	C	0.090
6	N	-0.128
7	N	-0.128
8	N	-0.128

<r²>	206.908
(<r²>)^1/2	14.384

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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