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	hartrees
Energy at 0K	-250.643695
Energy at 298.15K	-250.653103
Nuclear repulsion energy	227.088438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3028	32.92
2	A₁	3069	2941	12.58
3	A₁	2378	2279	10.71
4	A₁	1498	1435	11.65
5	A₁	1414	1355	1.92
6	A₁	1274	1221	18.12
7	A₁	899	862	0.85
8	A₁	707	677	1.15
9	A₁	374	359	0.64
10	A₂	3164	3032	0.00
11	A₂	1449	1389	0.00
12	A₂	958	918	0.00
13	A₂	213	204	0.00
14	E	3166	3034	20.91
14	E	3166	3034	20.90
15	E	3156	3025	2.54
15	E	3156	3025	2.54
16	E	3065	2937	15.87
16	E	3065	2937	15.88
17	E	1477	1415	7.64
17	E	1477	1415	7.64
18	E	1461	1400	0.50
18	E	1461	1400	0.50
19	E	1382	1325	6.28
19	E	1382	1325	6.28
20	E	1242	1190	6.12
20	E	1242	1190	6.12
21	E	1045	1002	0.01
21	E	1045	1002	0.01
22	E	950	910	1.73
22	E	950	910	1.73
23	E	586	561	0.01
23	E	586	561	0.01
24	E	356	341	0.18
24	E	356	341	0.18
25	E	273	262	0.10
25	E	273	262	0.10
26	E	186	179	3.29
26	E	186	179	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.192
C3	0.000	1.457	-0.769
C4	1.262	-0.728	-0.769
C5	-1.262	-0.728	-0.769
N6	0.000	0.000	2.352
H7	0.000	1.475	-1.868
H8	1.278	-0.738	-1.868
H9	-1.278	-0.738	-1.868
H10	-0.890	1.994	-0.413
H11	0.890	1.994	-0.413
H12	2.171	-0.226	-0.413
H13	1.281	-1.768	-0.413
H14	-1.281	-1.768	-0.413
H15	-2.171	-0.226	-0.413

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4738	1.5359	1.5359	1.5359	2.6338	2.1663	2.1663	2.1663	2.1871	2.1871	2.1871	2.1871	2.1871	2.1871
C2	1.4738		2.4425	2.4425	2.4425	1.1600	3.3971	3.3971	3.3971	2.7097	2.7097	2.7097	2.7097	2.7097	2.7097
C3	1.5359	2.4425		2.5231	2.5231	3.4438	1.0996	2.7672	2.7672	1.0985	1.0985	2.7700	3.4877	3.4877	2.7700
C4	1.5359	2.4425	2.5231		2.5231	3.4438	2.7672	1.0996	2.7672	3.4877	2.7700	1.0985	1.0985	2.7700	3.4877
C5	1.5359	2.4425	2.5231	2.5231		3.4438	2.7672	2.7672	1.0996	2.7700	3.4877	3.4877	2.7700	1.0985	1.0985
N6	2.6338	1.1600	3.4438	3.4438	3.4438		4.4705	4.4705	4.4705	3.5230	3.5230	3.5230	3.5230	3.5230	3.5230
H7	2.1663	3.3971	1.0996	2.7672	2.7672	4.4705		2.5556	2.5556	1.7825	1.7825	3.1188	3.7784	3.7784	3.1188
H8	2.1663	3.3971	2.7672	1.0996	2.7672	4.4705	2.5556		2.5556	3.7784	3.1188	1.7825	1.7825	3.1188	3.7784
H9	2.1663	3.3971	2.7672	2.7672	1.0996	4.4705	2.5556	2.5556		3.1188	3.7784	3.7784	3.1188	1.7825	1.7825
H10	2.1871	2.7097	1.0985	3.4877	2.7700	3.5230	1.7825	3.7784	3.1188		1.7800	3.7814	4.3429	3.7814	2.5628
H11	2.1871	2.7097	1.0985	2.7700	3.4877	3.5230	1.7825	3.1188	3.7784	1.7800		2.5628	3.7814	4.3429	3.7814
H12	2.1871	2.7097	2.7700	1.0985	3.4877	3.5230	3.1188	1.7825	3.7784	3.7814	2.5628		1.7800	3.7814	4.3429
H13	2.1871	2.7097	3.4877	1.0985	2.7700	3.5230	3.7784	1.7825	3.1188	4.3429	3.7814	1.7800		2.5629	3.7814
H14	2.1871	2.7097	3.4877	2.7700	1.0985	3.5230	3.7784	3.1188	1.7825	3.7814	4.3429	3.7814	2.5629		1.7800
H15	2.1871	2.7097	2.7700	3.4877	1.0985	3.5230	3.1188	3.7784	1.7825	2.5628	3.7814	4.3429	3.7814	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.452
C1	C3	H10	111.157	C1	C3	H11	111.157
C1	C4	H8	109.452	C1	C4	H12	111.157
C1	C4	H13	111.157	C1	C5	H9	109.452
C1	C5	H14	111.157	C1	C5	H15	111.157
C2	C1	C3	108.476	C2	C1	C4	108.476
C2	C1	C5	108.476	C3	C1	C4	110.448
C3	C1	C5	110.448	C4	C1	C5	110.448
H7	C3	H10	108.376	H7	C3	H11	108.376
H8	C4	H12	108.376	H8	C4	H13	108.376
H9	C5	H14	108.376	H9	C5	H15	108.376
H10	C3	H11	108.237	H12	C4	H13	108.237
H14	C5	H15	108.237

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

using model chemistry: mPW1PW91/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	-0.422
2	C	0.052
3	C	0.017
4	C	0.017
5	C	0.017
6	N	-0.150
7	H	0.045
8	H	0.045
9	H	0.045
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.055
14	H	0.055
15	H	0.055

<r²>	167.944
(<r²>)^1/2	12.959

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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