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	hartrees
Energy at 0K	-316.703339
Energy at 298.15K
HF Energy	-316.444039
Nuclear repulsion energy	210.278793

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	3043	3043	6.46	85.54	0.17	0.29
2	A₁	2244	2244	0.35	63.81	0.06	0.12
3	A₁	847	847	11.47	8.27	0.15	0.26
4	A₁	572	572	0.00	4.36	0.00	0.00
5	A₁	165	165	17.60	3.29	0.71	0.83
6	A₂	337	337	0.00	0.00	0.75	0.86
7	E	2242	2242	4.91	21.35	0.75	0.86
7	E	2242	2242	4.91	21.35	0.75	0.86
8	E	1337	1337	0.45	5.03	0.75	0.86
8	E	1337	1337	0.45	5.03	0.75	0.86
9	E	1023	1023	25.46	3.85	0.75	0.86
9	E	1023	1023	25.46	3.85	0.75	0.86
10	E	564	564	0.39	3.08	0.75	0.86
10	E	564	564	0.39	3.08	0.75	0.86
11	E	341	341	0.00	5.13	0.75	0.86
11	E	341	341	0.00	5.13	0.75	0.86
12	E	131	131	5.90	6.35	0.75	0.86
12	E	131	131	5.90	6.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.610
C3	0.000	1.412	0.061
C4	1.223	-0.706	0.061
C5	-1.223	-0.706	0.061
N6	0.000	2.544	-0.274
N7	2.203	-1.272	-0.274
N8	-2.203	-1.272	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1017	1.4816	1.4816	1.4816	2.6619	2.6619	2.6619
H2	1.1017		2.0963	2.0963	2.0963	3.1661	3.1661	3.1661
C3	1.4816	2.0963		2.4464	2.4464	1.1804	3.4891	3.4891
C4	1.4816	2.0963	2.4464		2.4464	3.4891	1.1804	3.4891
C5	1.4816	2.0963	2.4464	2.4464		3.4891	3.4891	1.1804
N6	2.6619	3.1661	1.1804	3.4891	3.4891		4.4066	4.4066
N7	2.6619	3.1661	3.4891	1.1804	3.4891	4.4066		4.4066
N8	2.6619	3.1661	3.4891	3.4891	1.1804	4.4066	4.4066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.948	C1	C4	N7	178.948
C1	C5	N8	178.948	H2	C1	C3	107.570
H2	C1	C4	107.570	H2	C1	C5	107.570
C3	C1	C4	111.304	C3	C1	C5	111.304
C4	C1	C5	111.304

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

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