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	hartrees
Energy at 0K	-247.514539
Energy at 298.15K	-247.523429
Nuclear repulsion energy	223.792880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3106	0.19
2	A₁	3342	2951	0.24
3	A₁	2413	2131	11.01
4	A₁	1682	1485	8.37
5	A₁	1577	1392	0.28
6	A₁	1376	1215	29.63
7	A₁	947	837	1.25
8	A₁	721	637	0.84
9	A₁	372	329	0.69
10	A₂	3518	3107	0.00
11	A₂	1664	1469	0.00
12	A₂	1054	931	0.00
13	A₂	208	183	0.00
14	E	3521	3109	0.08
14	E	3521	3109	0.08
15	E	3516	3105	0.06
15	E	3516	3105	0.06
16	E	3341	2950	0.36
16	E	3341	2950	0.36
17	E	1676	1480	5.01
17	E	1676	1480	5.01
18	E	1668	1472	0.62
18	E	1668	1472	0.62
19	E	1551	1370	1.39
19	E	1551	1370	1.39
20	E	1357	1199	8.21
20	E	1357	1199	8.21
21	E	1134	1002	0.02
21	E	1134	1002	0.02
22	E	1025	906	2.85
22	E	1025	906	2.85
23	E	582	514	0.06
23	E	582	514	0.06
24	E	351	310	0.02
24	E	351	310	0.02
25	E	246	217	0.16
25	E	246	217	0.16
26	E	185	164	2.14
26	E	185	164	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.287
C2	0.000	0.000	1.218
C3	0.000	1.476	-0.789
C4	1.278	-0.738	-0.789
C5	-1.278	-0.738	-0.789
N6	0.000	0.000	2.411
H7	0.000	1.486	-1.887
H8	1.287	-0.743	-1.887
H9	-1.287	-0.743	-1.887
H10	-0.892	2.006	-0.432
H11	0.892	2.006	-0.432
H12	2.183	-0.230	-0.432
H13	1.291	-1.776	-0.432
H14	-1.291	-1.776	-0.432
H15	-2.183	-0.230	-0.432

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5048	1.5594	1.5594	1.5594	2.6975	2.1841	2.1841	2.1841	2.1999	2.1999	2.1999	2.1999	2.1999	2.1999
C2	1.5048		2.4918	2.4918	2.4918	1.1927	3.4426	3.4426	3.4426	2.7459	2.7459	2.7459	2.7459	2.7459	2.7459
C3	1.5594	2.4918		2.5567	2.5567	3.5242	1.0979	2.7904	2.7904	1.0976	1.0976	2.7936	3.5168	3.5168	2.7936
C4	1.5594	2.4918	2.5567		2.5567	3.5242	2.7904	1.0979	2.7904	3.5168	2.7936	1.0976	1.0976	2.7936	3.5168
C5	1.5594	2.4918	2.5567	2.5567		3.5242	2.7904	2.7904	1.0979	2.7936	3.5168	3.5168	2.7936	1.0976	1.0976
N6	2.6975	1.1927	3.5242	3.5242	3.5242		4.5477	4.5477	4.5477	3.5914	3.5914	3.5914	3.5914	3.5914	3.5914
H7	2.1841	3.4426	1.0979	2.7904	2.7904	4.5477		2.5741	2.5741	1.7847	1.7847	3.1352	3.7979	3.7979	3.1352
H8	2.1841	3.4426	2.7904	1.0979	2.7904	4.5477	2.5741		2.5741	3.7979	3.1352	1.7847	1.7847	3.1352	3.7979
H9	2.1841	3.4426	2.7904	2.7904	1.0979	4.5477	2.5741	2.5741		3.1352	3.7979	3.7979	3.1352	1.7847	1.7847
H10	2.1999	2.7459	1.0976	3.5168	2.7936	3.5914	1.7847	3.7979	3.1352		1.7850	3.8021	4.3661	3.8021	2.5812
H11	2.1999	2.7459	1.0976	2.7936	3.5168	3.5914	1.7847	3.1352	3.7979	1.7850		2.5812	3.8021	4.3661	3.8021
H12	2.1999	2.7459	2.7936	1.0976	3.5168	3.5914	3.1352	1.7847	3.7979	3.8021	2.5812		1.7850	3.8021	4.3661
H13	2.1999	2.7459	3.5168	1.0976	2.7936	3.5914	3.7979	1.7847	3.1352	4.3661	3.8021	1.7850		2.5812	3.8021
H14	2.1999	2.7459	3.5168	2.7936	1.0976	3.5914	3.7979	3.1352	1.7847	3.8021	4.3661	3.8021	2.5812		1.7850
H15	2.1999	2.7459	2.7936	3.5168	1.0976	3.5914	3.1352	3.7979	1.7847	2.5812	3.8021	4.3661	3.8021	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.331
C1	C3	H10	110.579	C1	C3	H11	110.579
C1	C4	H8	109.331	C1	C4	H12	110.578
C1	C4	H13	110.579	C1	C5	H9	109.331
C1	C5	H14	110.579	C1	C5	H15	110.578
C2	C1	C3	108.807	C2	C1	C4	108.807
C2	C1	C5	108.807	C3	C1	C4	110.128
C3	C1	C5	110.128	C4	C1	C5	110.127
H7	C3	H10	108.755	H7	C3	H11	108.755
H8	C4	H12	108.755	H8	C4	H13	108.755
H9	C5	H14	108.755	H9	C5	H15	108.755
H10	C3	H11	108.798	H12	C4	H13	108.798
H14	C5	H15	108.798

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

using model chemistry: B1B95/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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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	0.033
2	C	0.055
3	C	-0.223
4	C	-0.223
5	C	-0.223
6	N	-0.197
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087

<r²>	171.004
(<r²>)^1/2	13.077

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

using model chemistry: B1B95/STO-3G

States and conformations

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