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	hartrees
Energy at 0K	-52.721205
Energy at 298.15K
HF Energy	-52.721205
Nuclear repulsion energy	101.022529

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	3048	3048	3.58	85.57	0.13	0.22
2	A₁	2304	2304	0.05	141.12	0.05	0.09
3	A₁	851	851	14.40	9.29	0.14	0.24
4	A₁	570	570	0.00	4.60	0.00	0.01
5	A₁	171	171	17.69	3.54	0.71	0.83
6	A₂	366	366	0.00	0.00	0.75	0.86
7	E	2307	2307	0.17	33.51	0.75	0.86
7	E	2307	2307	0.20	33.09	0.75	0.86
8	E	1325	1325	0.77	4.47	0.75	0.86
8	E	1325	1325	0.82	4.53	0.75	0.86
9	E	1040	1040	33.08	3.02	0.75	0.86
9	E	1040	1040	33.19	2.91	0.75	0.86
10	E	577	577	0.32	4.10	0.75	0.86
10	E	577	577	0.32	4.08	0.75	0.86
11	E	363	363	0.03	5.50	0.75	0.86
11	E	363	363	0.03	5.47	0.75	0.86
12	E	135	135	6.07	6.44	0.75	0.86
12	E	135	135	6.07	6.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.517
H2	0.000	0.000	1.615
C3	0.000	1.418	0.061
C4	1.228	-0.709	0.061
C5	-1.228	-0.709	0.061
N6	0.000	2.542	-0.277
N7	2.202	-1.271	-0.277
N8	-2.202	-1.271	-0.277

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0985	1.4895	1.4895	1.4895	2.6630	2.6630	2.6630
H2	1.0985		2.1042	2.1042	2.1042	3.1688	3.1688	3.1688
C3	1.4895	2.1042		2.4559	2.4559	1.1736	3.4916	3.4916
C4	1.4895	2.1042	2.4559		2.4559	3.4916	1.1736	3.4916
C5	1.4895	2.1042	2.4559	2.4559		3.4916	3.4916	1.1736
N6	2.6630	3.1688	1.1736	3.4916	3.4916		4.4030	4.4030
N7	2.6630	3.1688	3.4916	1.1736	3.4916	4.4030		4.4030
N8	2.6630	3.1688	3.4916	3.4916	1.1736	4.4030	4.4030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.864	C1	C4	N7	178.864
C1	C5	N8	178.864	H2	C1	C3	107.833
H2	C1	C4	107.833	H2	C1	C5	107.833
C3	C1	C4	111.059	C3	C1	C5	111.059
C4	C1	C5	111.059

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

using model chemistry: wB97X-D/CEP-121G

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	0.120
2	H	0.288
3	C	-0.405
4	C	-0.405
5	C	-0.405
6	N	0.269
7	N	0.269
8	N	0.269

	x	y	z	Total
	0.000	0.000	2.938	2.938
CHELPG
AIM
ESP

	x	y	z
x	8.226	0.000	0.000
y	0.000	8.207	0.006
z	0.000	0.006	4.868

<r²>	154.311
(<r²>)^1/2	12.422

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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