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	hartrees
Energy at 0K	-316.768254
Energy at 298.15K
HF Energy	-315.434371
Nuclear repulsion energy	212.852949

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	3082	2905	13.76	80.90	0.10	0.18
2	A₁	2205	2078	1.33	94.30	0.03	0.06
3	A₁	844	796	5.54	7.88	0.05	0.10
4	A₁	569	536	0.22	4.49	0.00	0.00
5	A₁	161	152	23.29	1.70	0.67	0.80
6	A₂	347	327	0.00	0.00	0.75	0.86
7	E	2212	2086	12.56	17.85	0.75	0.86
7	E	2212	2086	12.56	17.85	0.75	0.86
8	E	1297	1223	2.47	2.24	0.75	0.86
8	E	1297	1223	2.47	2.24	0.75	0.86
9	E	1044	984	12.80	1.14	0.75	0.86
9	E	1044	984	12.80	1.14	0.75	0.86
10	E	568	535	0.01	1.13	0.75	0.86
10	E	568	535	0.01	1.13	0.75	0.86
11	E	342	322	0.28	1.69	0.75	0.86
11	E	342	322	0.28	1.69	0.75	0.86
12	E	130	122	7.45	3.35	0.75	0.86
12	E	130	122	7.45	3.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.518
H2	0.000	0.000	1.612
C3	0.000	1.392	0.063
C4	1.206	-0.696	0.063
C5	-1.206	-0.696	0.063
N6	0.000	2.508	-0.279
N7	2.172	-1.254	-0.279
N8	-2.172	-1.254	-0.279

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0941	1.4650	1.4650	1.4650	2.6318	2.6318	2.6318
H2	1.0941		2.0832	2.0832	2.0832	3.1412	3.1412	3.1412
C3	1.4650	2.0832		2.4117	2.4117	1.1670	3.4408	3.4408
C4	1.4650	2.0832	2.4117		2.4117	3.4408	1.1670	3.4408
C5	1.4650	2.0832	2.4117	2.4117		3.4408	3.4408	1.1670
N6	2.6318	3.1412	1.1670	3.4408	3.4408		4.3445	4.3445
N7	2.6318	3.1412	3.4408	1.1670	3.4408	4.3445		4.3445
N8	2.6318	3.1412	3.4408	3.4408	1.1670	4.3445	4.3445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.892	C1	C4	N7	178.892
C1	C5	N8	178.892	H2	C1	C3	108.116
H2	C1	C4	108.116	H2	C1	C5	108.116
C3	C1	C4	110.792	C3	C1	C5	110.792
C4	C1	C5	110.792

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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