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	hartrees
Energy at 0K	-249.914379
Energy at 298.15K	-249.923922
HF Energy	-249.041265
Nuclear repulsion energy	227.091595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3023	38.06
2	A₁	3127	2929	10.18
3	A₁	2197	2058	0.39
4	A₁	1576	1475	10.52
5	A₁	1480	1386	1.80
6	A₁	1319	1236	11.28
7	A₁	923	864	0.62
8	A₁	709	664	1.11
9	A₁	384	360	0.45
10	A₂	3230	3025	0.00
11	A₂	1535	1437	0.00
12	A₂	999	936	0.00
13	A₂	237	222	0.00
14	E	3233	3028	23.41
14	E	3233	3028	23.41
15	E	3223	3019	3.08
15	E	3223	3019	3.08
16	E	3124	2926	13.97
16	E	3124	2926	13.97
17	E	1558	1459	6.17
17	E	1558	1459	6.17
18	E	1544	1446	0.36
18	E	1544	1446	0.36
19	E	1447	1355	4.84
19	E	1447	1355	4.84
20	E	1286	1204	3.49
20	E	1286	1204	3.49
21	E	1088	1019	0.06
21	E	1088	1019	0.06
22	E	982	920	0.95
22	E	982	920	0.95
23	E	576	539	0.04
23	E	576	539	0.04
24	E	367	344	0.22
24	E	367	344	0.22
25	E	296	277	0.09
25	E	296	277	0.09
26	E	180	169	3.73
26	E	180	169	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.192
C3	0.000	1.452	-0.775
C4	1.257	-0.726	-0.775
C5	-1.257	-0.726	-0.775
N6	0.000	0.000	2.374
H7	0.000	1.462	-1.865
H8	1.266	-0.731	-1.865
H9	-1.266	-0.731	-1.865
H10	-0.884	1.982	-0.423
H11	0.884	1.982	-0.423
H12	2.158	-0.225	-0.423
H13	1.274	-1.756	-0.423
H14	-1.274	-1.756	-0.423
H15	-2.158	-0.225	-0.423

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4730	1.5335	1.5335	1.5335	2.6550	2.1551	2.1551	2.1551	2.1746	2.1746	2.1746	2.1746	2.1746	2.1746
C2	1.4730		2.4444	2.4444	2.4444	1.1820	3.3881	3.3881	3.3881	2.7046	2.7046	2.7046	2.7046	2.7046	2.7046
C3	1.5335	2.4444		2.5149	2.5149	3.4671	1.0903	2.7487	2.7487	1.0891	1.0891	2.7560	3.4702	3.4702	2.7560
C4	1.5335	2.4444	2.5149		2.5149	3.4671	2.7487	1.0903	2.7487	3.4702	2.7560	1.0891	1.0891	2.7560	3.4702
C5	1.5335	2.4444	2.5149	2.5149		3.4671	2.7487	2.7487	1.0903	2.7560	3.4702	3.4702	2.7560	1.0891	1.0891
N6	2.6550	1.1820	3.4671	3.4671	3.4671		4.4836	4.4836	4.4836	3.5395	3.5395	3.5395	3.5395	3.5395	3.5395
H7	2.1551	3.3881	1.0903	2.7487	2.7487	4.4836		2.5315	2.5315	1.7699	1.7699	3.0959	3.7497	3.7497	3.0959
H8	2.1551	3.3881	2.7487	1.0903	2.7487	4.4836	2.5315		2.5315	3.7497	3.0959	1.7699	1.7699	3.0959	3.7497
H9	2.1551	3.3881	2.7487	2.7487	1.0903	4.4836	2.5315	2.5315		3.0959	3.7497	3.7497	3.0959	1.7699	1.7699
H10	2.1746	2.7046	1.0891	3.4702	2.7560	3.5395	1.7699	3.7497	3.0959		1.7680	3.7586	4.3166	3.7586	2.5486
H11	2.1746	2.7046	1.0891	2.7560	3.4702	3.5395	1.7699	3.0959	3.7497	1.7680		2.5486	3.7586	4.3166	3.7586
H12	2.1746	2.7046	2.7560	1.0891	3.4702	3.5395	3.0959	1.7699	3.7497	3.7586	2.5486		1.7680	3.7586	4.3166
H13	2.1746	2.7046	3.4702	1.0891	2.7560	3.5395	3.7497	1.7699	3.0959	4.3166	3.7586	1.7680		2.5486	3.7586
H14	2.1746	2.7046	3.4702	2.7560	1.0891	3.5395	3.7497	3.0959	1.7699	3.7586	4.3166	3.7586	2.5486		1.7680
H15	2.1746	2.7046	2.7560	3.4702	1.0891	3.5395	3.0959	3.7497	1.7699	2.5486	3.7586	4.3166	3.7586	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.276
C1	C3	H10	110.888	C1	C3	H11	110.888
C1	C4	H8	109.276	C1	C4	H12	110.888
C1	C4	H13	110.888	C1	C5	H9	109.276
C1	C5	H14	110.888	C1	C5	H15	110.888
C2	C1	C3	108.772	C2	C1	C4	108.772
C2	C1	C5	108.772	C3	C1	C4	110.161
C3	C1	C5	110.161	C4	C1	C5	110.161
H7	C3	H10	108.608	H7	C3	H11	108.608
H8	C4	H12	108.608	H8	C4	H13	108.608
H9	C5	H14	108.608	H9	C5	H15	108.608
H10	C3	H11	108.513	H12	C4	H13	108.513
H14	C5	H15	108.513

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: MP2/6-31G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)