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	hartrees
Energy at 0K	-250.697309
Energy at 298.15K	-250.706673
Nuclear repulsion energy	226.349923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3009	47.24
2	A₁	3062	2940	14.03
3	A₁	2356	2262	8.62
4	A₁	1548	1486	10.65
5	A₁	1459	1401	1.00
6	A₁	1284	1233	16.57
7	A₁	887	852	0.57
8	A₁	690	662	1.38
9	A₁	377	362	0.64
10	A₂	3135	3010	0.00
11	A₂	1506	1447	0.00
12	A₂	983	944	0.00
13	A₂	216	207	0.00
14	E	3138	3014	31.71
14	E	3138	3014	31.72
15	E	3128	3003	3.15
15	E	3128	3003	3.15
16	E	3055	2934	16.90
16	E	3055	2934	16.91
17	E	1530	1469	6.76
17	E	1530	1469	6.76
18	E	1516	1456	0.47
18	E	1516	1456	0.47
19	E	1427	1370	3.96
19	E	1427	1370	3.95
20	E	1242	1193	5.31
20	E	1242	1193	5.31
21	E	1065	1022	0.10
21	E	1065	1022	0.10
22	E	945	908	0.92
22	E	945	908	0.92
23	E	583	559	0.00
23	E	583	559	0.00
24	E	357	343	0.24
24	E	357	343	0.24
25	E	273	262	0.13
25	E	273	262	0.13
26	E	185	178	3.87
26	E	185	178	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.199
C3	0.000	1.465	-0.773
C4	1.269	-0.732	-0.773
C5	-1.269	-0.732	-0.773
N6	0.000	0.000	2.360
H7	0.000	1.480	-1.869
H8	1.282	-0.740	-1.869
H9	-1.282	-0.740	-1.869
H10	-0.887	2.000	-0.420
H11	0.887	2.000	-0.420
H12	2.176	-0.232	-0.420
H13	1.289	-1.768	-0.420
H14	-1.289	-1.768	-0.420
H15	-2.176	-0.232	-0.420

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4779	1.5458	1.5458	1.5458	2.6393	2.1719	2.1719	2.1719	2.1928	2.1928	2.1927	2.1928	2.1928	2.1927
C2	1.4779		2.4563	2.4563	2.4563	1.1614	3.4058	3.4058	3.4058	2.7220	2.7220	2.7220	2.7220	2.7220	2.7220
C3	1.5458	2.4563		2.5372	2.5372	3.4586	1.0957	2.7759	2.7759	1.0945	1.0945	2.7818	3.4985	3.4985	2.7818
C4	1.5458	2.4563	2.5372		2.5372	3.4586	2.7759	1.0957	2.7759	3.4985	2.7818	1.0945	1.0945	2.7818	3.4985
C5	1.5458	2.4563	2.5372	2.5372		3.4586	2.7759	2.7759	1.0957	2.7818	3.4985	3.4985	2.7818	1.0945	1.0945
N6	2.6393	1.1614	3.4586	3.4586	3.4586		4.4803	4.4803	4.4803	3.5381	3.5381	3.5381	3.5381	3.5381	3.5381
H7	2.1719	3.4058	1.0957	2.7759	2.7759	4.4803		2.5638	2.5638	1.7763	1.7763	3.1247	3.7832	3.7832	3.1247
H8	2.1719	3.4058	2.7759	1.0957	2.7759	4.4803	2.5638		2.5638	3.7832	3.1247	1.7763	1.7763	3.1247	3.7832
H9	2.1719	3.4058	2.7759	2.7759	1.0957	4.4803	2.5638	2.5638		3.1247	3.7832	3.7832	3.1247	1.7763	1.7763
H10	2.1928	2.7220	1.0945	3.4985	2.7818	3.5381	1.7763	3.7832	3.1247		1.7741	3.7901	4.3518	3.7901	2.5777
H11	2.1928	2.7220	1.0945	2.7818	3.4985	3.5381	1.7763	3.1247	3.7832	1.7741		2.5777	3.7901	4.3518	3.7901
H12	2.1927	2.7220	2.7818	1.0945	3.4985	3.5381	3.1247	1.7763	3.7832	3.7901	2.5777		1.7741	3.7901	4.3518
H13	2.1928	2.7220	3.4985	1.0945	2.7818	3.5381	3.7832	1.7763	3.1247	4.3518	3.7901	1.7741		2.5777	3.7901
H14	2.1928	2.7220	3.4985	2.7818	1.0945	3.5381	3.7832	3.1247	1.7763	3.7901	4.3518	3.7901	2.5777		1.7741
H15	2.1927	2.7220	2.7818	3.4985	1.0945	3.5381	3.1247	3.7832	1.7763	2.5777	3.7901	4.3518	3.7901	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.429
C1	C3	H10	111.141	C1	C3	H11	111.141
C1	C4	H8	109.429	C1	C4	H12	111.141
C1	C4	H13	111.141	C1	C5	H9	109.429
C1	C5	H14	111.141	C1	C5	H15	111.141
C2	C1	C3	108.627	C2	C1	C4	108.627
C2	C1	C5	108.627	C3	C1	C4	110.302
C3	C1	C5	110.302	C4	C1	C5	110.302
H7	C3	H10	108.387	H7	C3	H11	108.387
H8	C4	H12	108.387	H8	C4	H13	108.387
H9	C5	H14	108.387	H9	C5	H15	108.387
H10	C3	H11	108.272	H12	C4	H13	108.271
H14	C5	H15	108.271

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	CHELPG	ESP
1	C	0.002	0.469	0.477
2	C	0.344	0.208	0.241
3	C	-0.438	-0.317	-0.454
4	C	-0.438	-0.296	-0.435
5	C	-0.438	-0.296	-0.455
6	N	-0.477	-0.440	-0.446
7	H	0.153	0.076	0.121
8	H	0.153	0.072	0.117
9	H	0.153	0.072	0.121
10	H	0.164	0.079	0.121
11	H	0.164	0.079	0.121
12	H	0.164	0.074	0.115
13	H	0.164	0.073	0.115
14	H	0.164	0.073	0.121
15	H	0.164	0.074	0.121

	x	y	z	Total
	0.000	0.000	-3.951	3.951
CHELPG	0.000	0.002	-3.929	3.929
AIM
ESP	0.002	0.001	-3.971	3.971

<r²>	169.174
(<r²>)^1/2	13.007

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-)