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	hartrees
Energy at 0K	-250.533294
Energy at 298.15K	-250.542726
Nuclear repulsion energy	226.083887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3022	47.65
2	A₁	3064	2934	14.30
3	A₁	2308	2210	10.70
4	A₁	1558	1492	18.24
5	A₁	1470	1408	3.11
6	A₁	1297	1242	21.25
7	A₁	898	860	1.15
8	A₁	697	668	1.46
9	A₁	385	369	1.01
10	A₂	3155	3022	0.00
11	A₂	1518	1454	0.00
12	A₂	998	956	0.00
13	A₂	217	207	0.00
14	E	3159	3026	30.47
14	E	3159	3026	30.47
15	E	3150	3016	3.98
15	E	3150	3016	3.98
16	E	3059	2930	20.31
16	E	3059	2930	20.30
17	E	1541	1476	10.98
17	E	1541	1476	10.98
18	E	1528	1464	1.03
18	E	1528	1464	1.03
19	E	1441	1380	11.31
19	E	1441	1380	11.32
20	E	1255	1201	8.16
20	E	1255	1201	8.15
21	E	1076	1030	0.14
21	E	1076	1030	0.14
22	E	958	917	1.30
22	E	958	917	1.30
23	E	588	563	0.24
23	E	588	563	0.24
24	E	361	346	0.04
24	E	361	346	0.04
25	E	271	259	0.16
25	E	271	259	0.16
26	E	184	176	2.89
26	E	184	176	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
C2	0.000	0.000	1.199
C3	0.000	1.464	-0.776
C4	1.267	-0.732	-0.776
C5	-1.267	-0.732	-0.776
N6	0.000	0.000	2.372
H7	0.000	1.471	-1.872
H8	1.274	-0.735	-1.872
H9	-1.274	-0.735	-1.872
H10	-0.888	1.999	-0.425
H11	0.888	1.999	-0.425
H12	2.175	-0.230	-0.425
H13	1.287	-1.768	-0.425
H14	-1.287	-1.768	-0.425
H15	-2.175	-0.230	-0.425

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4747	1.5467	1.5467	1.5467	2.6476	2.1703	2.1703	2.1703	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923
C2	1.4747		2.4582	2.4582	2.4582	1.1729	3.4047	3.4047	3.4047	2.7244	2.7244	2.7244	2.7244	2.7244	2.7244
C3	1.5467	2.4582		2.5350	2.5350	3.4715	1.0956	2.7674	2.7674	1.0946	1.0946	2.7791	3.4965	3.4965	2.7791
C4	1.5467	2.4582	2.5350		2.5350	3.4715	2.7674	1.0956	2.7674	3.4965	2.7791	1.0946	1.0946	2.7791	3.4965
C5	1.5467	2.4582	2.5350	2.5350		3.4715	2.7674	2.7674	1.0956	2.7791	3.4965	3.4965	2.7791	1.0946	1.0946
N6	2.6476	1.1729	3.4715	3.4715	3.4715		4.4912	4.4912	4.4912	3.5508	3.5508	3.5508	3.5508	3.5508	3.5508
H7	2.1703	3.4047	1.0956	2.7674	2.7674	4.4912		2.5476	2.5476	1.7774	1.7774	3.1172	3.7738	3.7738	3.1172
H8	2.1703	3.4047	2.7674	1.0956	2.7674	4.4912	2.5476		2.5476	3.7738	3.1172	1.7774	1.7774	3.1172	3.7738
H9	2.1703	3.4047	2.7674	2.7674	1.0956	4.4912	2.5476	2.5476		3.1172	3.7738	3.7738	3.1172	1.7774	1.7774
H10	2.1923	2.7244	1.0946	3.4965	2.7791	3.5508	1.7774	3.7738	3.1172		1.7760	3.7884	4.3501	3.7884	2.5741
H11	2.1923	2.7244	1.0946	2.7791	3.4965	3.5508	1.7774	3.1172	3.7738	1.7760		2.5741	3.7884	4.3501	3.7884
H12	2.1923	2.7244	2.7791	1.0946	3.4965	3.5508	3.1172	1.7774	3.7738	3.7884	2.5741		1.7760	3.7884	4.3501
H13	2.1923	2.7244	3.4965	1.0946	2.7791	3.5508	3.7738	1.7774	3.1172	4.3501	3.7884	1.7760		2.5741	3.7884
H14	2.1923	2.7244	3.4965	2.7791	1.0946	3.5508	3.7738	3.1172	1.7774	3.7884	4.3501	3.7884	2.5741		1.7760
H15	2.1923	2.7244	2.7791	3.4965	1.0946	3.5508	3.1172	3.7738	1.7774	2.5741	3.7884	4.3501	3.7884	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.256
C1	C3	H10	111.044	C1	C3	H11	111.044
C1	C4	H8	109.256	C1	C4	H12	111.044
C1	C4	H13	111.044	C1	C5	H9	109.256
C1	C5	H14	111.044	C1	C5	H15	111.044
C2	C1	C3	108.874	C2	C1	C4	108.874
C2	C1	C5	108.874	C3	C1	C4	110.062
C3	C1	C5	110.062	C4	C1	C5	110.062
H7	C3	H10	108.493	H7	C3	H11	108.493
H8	C4	H12	108.493	H8	C4	H13	108.493
H9	C5	H14	108.493	H9	C5	H15	108.493
H10	C3	H11	108.440	H12	C4	H13	108.440
H14	C5	H15	108.440

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

using model chemistry: B3PW91/6-31G

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	-0.104
2	C	0.179
3	C	-0.445
4	C	-0.445
5	C	-0.445
6	N	-0.316
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.178
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178
15	H	0.178

<r²>	169.573
(<r²>)^1/2	13.022

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

using model chemistry: B3PW91/6-31G

States and conformations

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