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	hartrees
Energy at 0K	-311.872599
Energy at 298.15K
HF Energy	-311.287220
Nuclear repulsion energy	203.811282

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	3397	3020	8.26	38.40	0.29	0.45
2	A₁	2073	1843	9.65	7.18	0.04	0.08
3	A₁	877	779	3.87	4.55	0.07	0.13
4	A₁	567	504	0.13	3.20	0.01	0.02
5	A₁	161	143	11.51	1.50	0.71	0.83
6	A₂	351	312	0.00	0.00	0.74	0.85
7	E	2081	1849	82.69	2.09	0.75	0.86
7	E	2081	1849	82.69	2.09	0.75	0.86
8	E	1397	1242	2.98	5.41	0.75	0.86
8	E	1397	1242	2.98	5.41	0.75	0.86
9	E	1040	925	5.00	3.36	0.75	0.86
9	E	1040	925	5.00	3.36	0.75	0.86
10	E	570	507	0.02	0.76	0.75	0.86
10	E	570	507	0.02	0.76	0.75	0.86
11	E	341	303	0.09	1.76	0.75	0.86
11	E	341	303	0.09	1.76	0.75	0.86
12	E	128	114	4.02	2.77	0.75	0.86
12	E	128	114	4.02	2.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.559
H2	0.000	0.000	1.676
C3	0.000	1.444	0.077
C4	1.251	-0.722	0.077
C5	-1.251	-0.722	0.077
N6	0.000	2.614	-0.305
N7	2.264	-1.307	-0.305
N8	-2.264	-1.307	-0.305

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1172	1.5225	1.5225	1.5225	2.7534	2.7534	2.7534
H2	1.1172		2.1548	2.1548	2.1548	3.2802	3.2802	3.2802
C3	1.5225	2.1548		2.5014	2.5014	1.2309	3.5835	3.5835
C4	1.5225	2.1548	2.5014		2.5014	3.5835	1.2309	3.5835
C5	1.5225	2.1548	2.5014	2.5014		3.5835	3.5835	1.2309
N6	2.7534	3.2802	1.2309	3.5835	3.5835		4.5281	4.5281
N7	2.7534	3.2802	3.5835	1.2309	3.5835	4.5281		4.5281
N8	2.7534	3.2802	3.5835	3.5835	1.2309	4.5281	4.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.624	C1	C4	N7	179.624
C1	C5	N8	179.624	H2	C1	C3	108.459
H2	C1	C4	108.459	H2	C1	C5	108.459
C3	C1	C4	110.465	C3	C1	C5	110.465
C4	C1	C5	110.465

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: MP2=FULL/STO-3G

States and conformations

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