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	hartrees
Energy at 0K	-249.061991
Energy at 298.15K	-249.071860
Nuclear repulsion energy	227.536157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	2966	72.04
2	A₁	3183	2899	17.45
3	A₁	2566	2337	20.89
4	A₁	1622	1477	9.46
5	A₁	1549	1410	1.90
6	A₁	1369	1247	22.66
7	A₁	939	855	0.22
8	A₁	725	660	3.80
9	A₁	407	371	0.83
10	A₂	3254	2964	0.00
11	A₂	1579	1438	0.00
12	A₂	1045	952	0.00
13	A₂	229	209	0.00
14	E	3261	2969	44.77
14	E	3261	2969	44.77
15	E	3248	2957	3.33
15	E	3248	2957	3.33
16	E	3175	2891	22.05
16	E	3175	2891	22.05
17	E	1604	1460	7.15
17	E	1604	1460	7.15
18	E	1589	1447	0.18
18	E	1589	1447	0.18
19	E	1517	1381	5.13
19	E	1517	1381	5.13
20	E	1343	1223	3.66
20	E	1343	1223	3.66
21	E	1139	1037	0.09
21	E	1139	1037	0.09
22	E	1014	923	0.94
22	E	1014	923	0.94
23	E	638	581	0.15
23	E	638	581	0.15
24	E	389	354	0.54
24	E	389	354	0.54
25	E	298	272	0.11
25	E	298	272	0.11
26	E	207	188	5.61
26	E	207	188	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.284
C2	0.000	0.000	1.204
C3	0.000	1.460	-0.769
C4	1.264	-0.730	-0.769
C5	-1.264	-0.730	-0.769
N6	0.000	0.000	2.341
H7	0.000	1.479	-1.859
H8	1.281	-0.740	-1.859
H9	-1.281	-0.740	-1.859
H10	-0.883	1.990	-0.415
H11	0.883	1.990	-0.415
H12	2.165	-0.231	-0.415
H13	1.282	-1.759	-0.415
H14	-1.282	-1.759	-0.415
H15	-2.165	-0.231	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4880	1.5379	1.5379	1.5379	2.6254	2.1600	2.1600	2.1600	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811
C2	1.4880		2.4537	2.4537	2.4537	1.1374	3.4006	3.4006	3.4006	2.7128	2.7128	2.7128	2.7128	2.7128	2.7128
C3	1.5379	2.4537		2.5283	2.5283	3.4352	1.0899	2.7686	2.7686	1.0889	1.0889	2.7694	3.4832	3.4832	2.7694
C4	1.5379	2.4537	2.5283		2.5283	3.4352	2.7686	1.0899	2.7686	3.4832	2.7694	1.0889	1.0889	2.7694	3.4832
C5	1.5379	2.4537	2.5283	2.5283		3.4352	2.7686	2.7686	1.0899	2.7694	3.4832	3.4832	2.7694	1.0889	1.0889
N6	2.6254	1.1374	3.4352	3.4352	3.4352		4.4524	4.4524	4.4524	3.5121	3.5121	3.5121	3.5121	3.5121	3.5121
H7	2.1600	3.4006	1.0899	2.7686	2.7686	4.4524		2.5620	2.5620	1.7676	1.7676	3.1136	3.7706	3.7706	3.1136
H8	2.1600	3.4006	2.7686	1.0899	2.7686	4.4524	2.5620		2.5620	3.7706	3.1136	1.7676	1.7676	3.1136	3.7706
H9	2.1600	3.4006	2.7686	2.7686	1.0899	4.4524	2.5620	2.5620		3.1136	3.7706	3.7706	3.1136	1.7676	1.7676
H10	2.1811	2.7128	1.0889	3.4832	2.7694	3.5121	1.7676	3.7706	3.1136		1.7652	3.7709	4.3298	3.7709	2.5646
H11	2.1811	2.7128	1.0889	2.7694	3.4832	3.5121	1.7676	3.1136	3.7706	1.7652		2.5646	3.7709	4.3298	3.7709
H12	2.1811	2.7128	2.7694	1.0889	3.4832	3.5121	3.1136	1.7676	3.7706	3.7709	2.5646		1.7652	3.7709	4.3298
H13	2.1811	2.7128	3.4832	1.0889	2.7694	3.5121	3.7706	1.7676	3.1136	4.3298	3.7709	1.7652		2.5646	3.7709
H14	2.1811	2.7128	3.4832	2.7694	1.0889	3.5121	3.7706	3.1136	1.7676	3.7709	4.3298	3.7709	2.5646		1.7652
H15	2.1811	2.7128	2.7694	3.4832	1.0889	3.5121	3.1136	3.7706	1.7676	2.5646	3.7709	4.3298	3.7709	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.380
C1	C3	H10	111.107	C1	C3	H11	111.107
C1	C4	H8	109.380	C1	C4	H12	111.106
C1	C4	H13	111.106	C1	C5	H9	109.380
C1	C5	H14	111.106	C1	C5	H15	111.106
C2	C1	C3	108.356	C2	C1	C4	108.356
C2	C1	C5	108.356	C3	C1	C4	110.563
C3	C1	C5	110.563	C4	C1	C5	110.563
H7	C3	H10	108.434	H7	C3	H11	108.434
H8	C4	H12	108.434	H8	C4	H13	108.434
H9	C5	H14	108.434	H9	C5	H15	108.434
H10	C3	H11	108.299	H12	C4	H13	108.299
H14	C5	H15	108.299

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

using model chemistry: HF/aug-cc-pVDZ

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	-2.514
2	C	-0.480
3	C	1.178
4	C	1.178
5	C	1.178
6	N	-0.246
7	H	-0.022
8	H	-0.022
9	H	-0.022
10	H	-0.038
11	H	-0.038
12	H	-0.038
13	H	-0.038
14	H	-0.038
15	H	-0.038

<r²>	168.559
(<r²>)^1/2	12.983

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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