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	hartrees
Energy at 0K	-315.352347
Energy at 298.15K
HF Energy	-315.352347
Nuclear repulsion energy	213.370458

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	3065	2911	15.34	82.28	0.18	0.31
2	A₁	2400	2279	0.27	65.81	0.06	0.12
3	A₁	879	835	8.75	7.54	0.18	0.30
4	A₁	610	579	0.09	3.44	0.01	0.02
5	A₁	196	186	14.75	2.88	0.71	0.83
6	A₂	456	433	0.00	0.00	0.75	0.86
7	E	2393	2273	1.62	24.15	0.75	0.86
7	E	2393	2273	1.62	24.15	0.75	0.86
8	E	1335	1268	0.21	4.95	0.75	0.86
8	E	1335	1268	0.21	4.95	0.75	0.86
9	E	1049	996	23.09	3.16	0.75	0.86
9	E	1049	996	23.09	3.16	0.75	0.86
10	E	646	613	0.06	3.41	0.75	0.86
10	E	646	613	0.06	3.41	0.75	0.86
11	E	455	432	0.04	3.81	0.75	0.86
11	E	455	432	0.04	3.81	0.75	0.86
12	E	159	151	5.07	4.87	0.75	0.86
12	E	159	151	5.07	4.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.536
H2	0.000	0.000	1.638
C3	0.000	1.391	0.069
C4	1.205	-0.695	0.069
C5	-1.205	-0.695	0.069
N6	0.000	2.494	-0.291
N7	2.160	-1.247	-0.291
N8	-2.160	-1.247	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1023	1.4670	1.4670	1.4670	2.6274	2.6274	2.6274
H2	1.1023		2.0965	2.0965	2.0965	3.1528	3.1528	3.1528
C3	1.4670	2.0965		2.4092	2.4092	1.1604	3.4283	3.4283
C4	1.4670	2.0965	2.4092		2.4092	3.4283	1.1604	3.4283
C5	1.4670	2.0965	2.4092	2.4092		3.4283	3.4283	1.1604
N6	2.6274	3.1528	1.1604	3.4283	3.4283		4.3198	4.3198
N7	2.6274	3.1528	3.4283	1.1604	3.4283	4.3198		4.3198
N8	2.6274	3.1528	3.4283	3.4283	1.1604	4.3198	4.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.549	C1	C4	N7	179.549
C1	C5	N8	179.549	H2	C1	C3	108.533
H2	C1	C4	108.533	H2	C1	C5	108.533
C3	C1	C4	110.393	C3	C1	C5	110.393
C4	C1	C5	110.393

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

using model chemistry: mPW1PW91/3-21G*

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	-0.548
2	H	0.390
3	C	0.482
4	C	0.482
5	C	0.482
6	N	-0.430
7	N	-0.430
8	N	-0.430

<r²>	199.343
(<r²>)^1/2	14.119

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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