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	hartrees
Energy at 0K	-249.094107
Energy at 298.15K	-249.103964
Nuclear repulsion energy	228.087088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	2949	76.57
2	A₁	3177	2887	16.79
3	A₁	2582	2345	16.44
4	A₁	1637	1487	10.71
5	A₁	1560	1417	2.45
6	A₁	1377	1251	21.21
7	A₁	939	853	0.27
8	A₁	723	657	3.66
9	A₁	402	366	0.77
10	A₂	3243	2947	0.00
11	A₂	1596	1450	0.00
12	A₂	1051	955	0.00
13	A₂	231	210	0.00
14	E	3250	2952	47.46
14	E	3250	2952	47.46
15	E	3237	2941	3.36
15	E	3237	2941	3.36
16	E	3169	2879	22.59
16	E	3169	2879	22.59
17	E	1619	1471	7.43
17	E	1619	1471	7.43
18	E	1606	1459	0.34
18	E	1606	1459	0.34
19	E	1528	1388	4.77
19	E	1528	1388	4.77
20	E	1345	1222	4.26
20	E	1345	1222	4.26
21	E	1144	1040	0.10
21	E	1144	1040	0.10
22	E	1013	921	0.94
22	E	1013	921	0.94
23	E	642	583	0.05
23	E	642	583	0.05
24	E	385	349	0.50
24	E	385	349	0.50
25	E	296	269	0.13
25	E	296	269	0.13
26	E	209	190	5.10
26	E	209	190	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.201
C3	0.000	1.459	-0.767
C4	1.263	-0.729	-0.767
C5	-1.263	-0.729	-0.767
N6	0.000	0.000	2.331
H7	0.000	1.480	-1.852
H8	1.282	-0.740	-1.852
H9	-1.282	-0.740	-1.852
H10	-0.879	1.988	-0.414
H11	0.879	1.988	-0.414
H12	2.161	-0.233	-0.414
H13	1.282	-1.755	-0.414
H14	-1.282	-1.755	-0.414
H15	-2.161	-0.233	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4825	1.5375	1.5375	1.5375	2.6126	2.1578	2.1578	2.1578	2.1772	2.1772	2.1772	2.1772	2.1772	2.1772
C2	1.4825		2.4495	2.4495	2.4495	1.1301	3.3927	3.3927	3.3927	2.7076	2.7076	2.7076	2.7076	2.7076	2.7076
C3	1.5375	2.4495		2.5270	2.5270	3.4241	1.0856	2.7668	2.7668	1.0845	1.0845	2.7667	3.4779	3.4779	2.7667
C4	1.5375	2.4495	2.5270		2.5270	3.4241	2.7668	1.0856	2.7668	3.4779	2.7667	1.0845	1.0845	2.7667	3.4779
C5	1.5375	2.4495	2.5270	2.5270		3.4241	2.7668	2.7668	1.0856	2.7667	3.4779	3.4779	2.7667	1.0845	1.0845
N6	2.6126	1.1301	3.4241	3.4241	3.4241		4.4371	4.4371	4.4371	3.5012	3.5012	3.5012	3.5012	3.5012	3.5012
H7	2.1578	3.3927	1.0856	2.7668	2.7668	4.4371		2.5631	2.5631	1.7601	1.7601	3.1095	3.7648	3.7648	3.1095
H8	2.1578	3.3927	2.7668	1.0856	2.7668	4.4371	2.5631		2.5631	3.7648	3.1095	1.7601	1.7601	3.1095	3.7648
H9	2.1578	3.3927	2.7668	2.7668	1.0856	4.4371	2.5631	2.5631		3.1095	3.7648	3.7648	3.1095	1.7601	1.7601
H10	2.1772	2.7076	1.0845	3.4779	2.7667	3.5012	1.7601	3.7648	3.1095		1.7576	3.7641	4.3214	3.7641	2.5637
H11	2.1772	2.7076	1.0845	2.7667	3.4779	3.5012	1.7601	3.1095	3.7648	1.7576		2.5637	3.7641	4.3214	3.7641
H12	2.1772	2.7076	2.7667	1.0845	3.4779	3.5012	3.1095	1.7601	3.7648	3.7641	2.5637		1.7576	3.7641	4.3214
H13	2.1772	2.7076	3.4779	1.0845	2.7667	3.5012	3.7648	1.7601	3.1095	4.3214	3.7641	1.7576		2.5637	3.7641
H14	2.1772	2.7076	3.4779	2.7667	1.0845	3.5012	3.7648	3.1095	1.7601	3.7641	4.3214	3.7641	2.5637		1.7576
H15	2.1772	2.7076	2.7667	3.4779	1.0845	3.5012	3.1095	3.7648	1.7601	2.5637	3.7641	4.3214	3.7641	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.494
C1	C3	H10	111.096	C1	C3	H11	111.096
C1	C4	H8	109.494	C1	C4	H12	111.096
C1	C4	H13	111.096	C1	C5	H9	109.494
C1	C5	H14	111.096	C1	C5	H15	111.096
C2	C1	C3	108.394	C2	C1	C4	108.394
C2	C1	C5	108.394	C3	C1	C4	110.527
C3	C1	C5	110.527	C4	C1	C5	110.527
H7	C3	H10	108.405	H7	C3	H11	108.405
H8	C4	H12	108.405	H8	C4	H13	108.405
H9	C5	H14	108.405	H9	C5	H15	108.405
H10	C3	H11	108.262	H12	C4	H13	108.262
H14	C5	H15	108.262

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

using model chemistry: HF/6-311G**

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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Number	Element	Mulliken
1	C	-0.308
2	C	0.192
3	C	-0.176
4	C	-0.176
5	C	-0.176
6	N	-0.337
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112

<r²>	167.721
(<r²>)^1/2	12.951

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

using model chemistry: HF/6-311G**

States and conformations

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