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	hartrees
Energy at 0K	-250.627845
Energy at 298.15K	-250.637264
Nuclear repulsion energy	225.551646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3019	52.79
2	A₁	3057	2941	14.38
3	A₁	2299	2212	8.74
4	A₁	1560	1500	15.27
5	A₁	1475	1419	1.88
6	A₁	1293	1244	20.38
7	A₁	886	853	0.59
8	A₁	689	663	1.61
9	A₁	387	373	0.95
10	A₂	3137	3018	0.00
11	A₂	1522	1465	0.00
12	A₂	1002	964	0.00
13	A₂	216	208	0.00
14	E	3141	3022	35.16
14	E	3141	3022	35.17
15	E	3131	3012	3.43
15	E	3131	3012	3.43
16	E	3051	2935	20.09
16	E	3051	2935	20.10
17	E	1544	1486	9.37
17	E	1544	1486	9.37
18	E	1532	1474	0.85
18	E	1532	1474	0.85
19	E	1446	1391	7.64
19	E	1446	1391	7.64
20	E	1248	1201	7.76
20	E	1248	1201	7.75
21	E	1078	1037	0.24
21	E	1078	1037	0.24
22	E	949	913	0.84
22	E	949	913	0.83
23	E	585	562	0.26
23	E	585	562	0.26
24	E	362	348	0.06
24	E	362	348	0.06
25	E	269	259	0.15
25	E	269	259	0.15
26	E	184	177	3.01
26	E	184	177	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
C2	0.000	0.000	1.203
C3	0.000	1.469	-0.778
C4	1.272	-0.734	-0.778
C5	-1.272	-0.734	-0.778
N6	0.000	0.000	2.376
H7	0.000	1.477	-1.874
H8	1.279	-0.738	-1.874
H9	-1.279	-0.738	-1.874
H10	-0.888	2.004	-0.427
H11	0.888	2.004	-0.427
H12	2.180	-0.233	-0.427
H13	1.292	-1.771	-0.427
H14	-1.292	-1.771	-0.427
H15	-2.180	-0.233	-0.427

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4789	1.5524	1.5524	1.5524	2.6517	2.1763	2.1763	2.1763	2.1973	2.1973	2.1973	2.1973	2.1973	2.1973
C2	1.4789		2.4665	2.4665	2.4665	1.1728	3.4133	3.4133	3.4133	2.7320	2.7320	2.7320	2.7320	2.7320	2.7320
C3	1.5524	2.4665		2.5439	2.5439	3.4796	1.0956	2.7764	2.7764	1.0947	1.0947	2.7875	3.5054	3.5054	2.7875
C4	1.5524	2.4665	2.5439		2.5439	3.4796	2.7764	1.0956	2.7764	3.5054	2.7875	1.0947	1.0947	2.7875	3.5054
C5	1.5524	2.4665	2.5439	2.5439		3.4796	2.7764	2.7764	1.0956	2.7875	3.5054	3.5054	2.7875	1.0947	1.0947
N6	2.6517	1.1728	3.4796	3.4796	3.4796		4.4994	4.4994	4.4994	3.5586	3.5586	3.5586	3.5586	3.5586	3.5586
H7	2.1763	3.4133	1.0956	2.7764	2.7764	4.4994		2.5582	2.5582	1.7774	1.7774	3.1254	3.7830	3.7830	3.1254
H8	2.1763	3.4133	2.7764	1.0956	2.7764	4.4994	2.5582		2.5582	3.7830	3.1254	1.7774	1.7774	3.1254	3.7830
H9	2.1763	3.4133	2.7764	2.7764	1.0956	4.4994	2.5582	2.5582		3.1254	3.7830	3.7830	3.1254	1.7774	1.7774
H10	2.1973	2.7320	1.0947	3.5054	2.7875	3.5586	1.7774	3.7830	3.1254		1.7758	3.7967	4.3592	3.7967	2.5834
H11	2.1973	2.7320	1.0947	2.7875	3.5054	3.5586	1.7774	3.1254	3.7830	1.7758		2.5834	3.7967	4.3592	3.7967
H12	2.1973	2.7320	2.7875	1.0947	3.5054	3.5586	3.1254	1.7774	3.7830	3.7967	2.5834		1.7758	3.7967	4.3592
H13	2.1973	2.7320	3.5054	1.0947	2.7875	3.5586	3.7830	1.7774	3.1254	4.3592	3.7967	1.7758		2.5834	3.7967
H14	2.1973	2.7320	3.5054	2.7875	1.0947	3.5586	3.7830	3.1254	1.7774	3.7967	4.3592	3.7967	2.5834		1.7758
H15	2.1973	2.7320	2.7875	3.5054	1.0947	3.5586	3.1254	3.7830	1.7774	2.5834	3.7967	4.3592	3.7967	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.328
C1	C3	H10	111.035	C1	C3	H11	111.035
C1	C4	H8	109.328	C1	C4	H12	111.035
C1	C4	H13	111.035	C1	C5	H9	109.328
C1	C5	H14	111.035	C1	C5	H15	111.035
C2	C1	C3	108.896	C2	C1	C4	108.896
C2	C1	C5	108.896	C3	C1	C4	110.041
C3	C1	C5	110.041	C4	C1	C5	110.041
H7	C3	H10	108.482	H7	C3	H11	108.482
H8	C4	H12	108.482	H8	C4	H13	108.482
H9	C5	H14	108.482	H9	C5	H15	108.482
H10	C3	H11	108.406	H12	C4	H13	108.406
H14	C5	H15	108.406

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.041
2	C	0.128
3	C	-0.383
4	C	-0.383
5	C	-0.383
6	N	-0.281
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152

<r²>	170.499
(<r²>)^1/2	13.058

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

using model chemistry: B3LYP/6-31G

States and conformations

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