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	hartrees
Energy at 0K	-316.980363
Energy at 298.15K
HF Energy	-316.980363
Nuclear repulsion energy	211.295580

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	2973	2973	5.57	95.20	0.16	0.27
2	A₁	2313	2313	0.11	112.50	0.07	0.14
3	A₁	820	820	4.98	7.15	0.12	0.21
4	A₁	556	556	0.20	3.51	0.00	0.00
5	A₁	158	158	19.31	3.13	0.71	0.83
6	A₂	340	340	0.00	0.00	0.75	0.86
7	E	2305	2305	1.48	36.19	0.75	0.86
7	E	2305	2305	1.48	36.19	0.75	0.86
8	E	1250	1250	2.52	4.60	0.75	0.86
8	E	1250	1250	2.52	4.60	0.75	0.86
9	E	994	994	16.63	2.28	0.75	0.86
9	E	994	994	16.63	2.28	0.75	0.86
10	E	553	553	0.07	2.50	0.75	0.86
10	E	553	553	0.07	2.50	0.75	0.86
11	E	342	342	0.10	4.03	0.75	0.86
11	E	342	342	0.10	4.03	0.75	0.86
12	E	125	125	6.17	5.73	0.75	0.86
12	E	125	125	6.17	5.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.512
H2	0.000	0.000	1.617
C3	0.000	1.411	0.061
C4	1.222	-0.705	0.061
C5	-1.222	-0.705	0.061
N6	0.000	2.529	-0.276
N7	2.190	-1.265	-0.276
N8	-2.190	-1.265	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1050	1.4813	1.4812	1.4812	2.6491	2.6491	2.6491
H2	1.1050		2.1003	2.1003	2.1003	3.1592	3.1592	3.1592
C3	1.4813	2.1003		2.4439	2.4439	1.1679	3.4742	3.4742
C4	1.4812	2.1003	2.4439		2.4439	3.4742	1.1679	3.4742
C5	1.4812	2.1003	2.4439	2.4439		3.4742	3.4742	1.1679
N6	2.6491	3.1592	1.1679	3.4742	3.4742		4.3806	4.3806
N7	2.6491	3.1592	3.4742	1.1679	3.4742	4.3806		4.3806
N8	2.6491	3.1592	3.4742	3.4742	1.1679	4.3806	4.3806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.070	C1	C4	N7	179.070
C1	C5	N8	179.070	H2	C1	C3	107.717
H2	C1	C4	107.717	H2	C1	C5	107.717
C3	C1	C4	111.167	C3	C1	C5	111.167
C4	C1	C5	111.167

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

using model chemistry: B97D3/6-31G**

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	-0.237
2	H	0.258
3	C	0.400
4	C	0.400
5	C	0.400
6	N	-0.407
7	N	-0.407
8	N	-0.407

<r²>	203.369
(<r²>)^1/2	14.261

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

using model chemistry: B97D3/6-31G**

States and conformations

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