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	hartrees
Energy at 0K	-249.504424
Energy at 298.15K	-249.513722
HF Energy	-248.935969
Nuclear repulsion energy	222.460558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3015	74.78
2	A₁	3021	2910	16.07
3	A₁	2032	1957	1.82
4	A₁	1552	1495	20.81
5	A₁	1471	1417	4.42
6	A₁	1293	1246	15.97
7	A₁	886	853	0.27
8	A₁	670	645	1.58
9	A₁	382	368	0.83
10	A₂	3127	3012	0.00
11	A₂	1520	1464	0.00
12	A₂	1000	963	0.00
13	A₂	193	186	0.00
14	E	3133	3018	43.31
14	E	3133	3018	43.31
15	E	3124	3009	5.49
15	E	3124	3009	5.49
16	E	3019	2908	29.11
16	E	3019	2908	29.11
17	E	1541	1484	11.28
17	E	1541	1484	11.28
18	E	1528	1471	1.04
18	E	1528	1471	1.04
19	E	1444	1391	10.80
19	E	1444	1391	10.80
20	E	1261	1214	7.77
20	E	1261	1214	7.77
21	E	1079	1040	0.41
21	E	1079	1040	0.41
22	E	955	920	0.63
22	E	955	920	0.63
23	E	563	542	0.98
23	E	563	542	0.98
24	E	360	347	0.02
24	E	360	347	0.02
25	E	267	257	0.08
25	E	267	257	0.08
26	E	178	172	2.32
26	E	178	172	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.286
C2	0.000	0.000	1.215
C3	0.000	1.484	-0.793
C4	1.285	-0.742	-0.793
C5	-1.285	-0.742	-0.793
N6	0.000	0.000	2.429
H7	0.000	1.490	-1.898
H8	1.291	-0.745	-1.898
H9	-1.291	-0.745	-1.898
H10	-0.897	2.020	-0.435
H11	0.897	2.020	-0.435
H12	2.198	-0.233	-0.435
H13	1.301	-1.787	-0.435
H14	-1.301	-1.787	-0.435
H15	-2.198	-0.233	-0.435

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5011	1.5680	1.5680	1.5680	2.7151	2.1954	2.1954	2.1954	2.2152	2.2152	2.2152	2.2152	2.2152	2.2152
C2	1.5011		2.4966	2.4966	2.4966	1.2139	3.4516	3.4516	3.4516	2.7581	2.7581	2.7581	2.7581	2.7581	2.7581
C3	1.5680	2.4966		2.5702	2.5702	3.5470	1.1056	2.8030	2.8030	1.1047	1.1047	2.8119	3.5381	3.5381	2.8119
C4	1.5680	2.4966	2.5702		2.5702	3.5470	2.8030	1.1056	2.8030	3.5381	2.8119	1.1047	1.1047	2.8119	3.5381
C5	1.5680	2.4966	2.5702	2.5702		3.5470	2.8030	2.8030	1.1056	2.8119	3.5381	3.5381	2.8119	1.1047	1.1047
N6	2.7151	1.2139	3.5470	3.5470	3.5470		4.5766	4.5766	4.5766	3.6176	3.6176	3.6176	3.6176	3.6176	3.6176
H7	2.1954	3.4516	1.1056	2.8030	2.8030	4.5766		2.5812	2.5812	1.7963	1.7963	3.1531	3.8175	3.8175	3.1531
H8	2.1954	3.4516	2.8030	1.1056	2.8030	4.5766	2.5812		2.5812	3.8175	3.1531	1.7963	1.7963	3.1531	3.8175
H9	2.1954	3.4516	2.8030	2.8030	1.1056	4.5766	2.5812	2.5812		3.1531	3.8175	3.8175	3.1531	1.7963	1.7963
H10	2.2152	2.7581	1.1047	3.5381	2.8119	3.6176	1.7963	3.8175	3.1531		1.7944	3.8282	4.3958	3.8282	2.6015
H11	2.2152	2.7581	1.1047	2.8119	3.5381	3.6176	1.7963	3.1531	3.8175	1.7944		2.6015	3.8282	4.3958	3.8282
H12	2.2152	2.7581	2.8119	1.1047	3.5381	3.6176	3.1531	1.7963	3.8175	3.8282	2.6015		1.7944	3.8282	4.3958
H13	2.2152	2.7581	3.5381	1.1047	2.8119	3.6176	3.8175	1.7963	3.1531	4.3958	3.8282	1.7944		2.6015	3.8282
H14	2.2152	2.7581	3.5381	2.8119	1.1047	3.6176	3.8175	3.1531	1.7963	3.8282	4.3958	3.8282	2.6015		1.7944
H15	2.2152	2.7581	2.8119	3.5381	1.1047	3.6176	3.1531	3.8175	1.7963	2.6015	3.8282	4.3958	3.8282	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.179
C1	C3	H10	110.769	C1	C3	H11	110.769
C1	C4	H8	109.179	C1	C4	H12	110.769
C1	C4	H13	110.769	C1	C5	H9	109.179
C1	C5	H14	110.769	C1	C5	H15	110.769
C2	C1	C3	108.849	C2	C1	C4	108.849
C2	C1	C5	108.849	C3	C1	C4	110.087
C3	C1	C5	110.087	C4	C1	C5	110.087
H7	C3	H10	108.728	H7	C3	H11	108.728
H8	C4	H12	108.728	H8	C4	H13	108.728
H9	C5	H14	108.728	H9	C5	H15	108.728
H10	C3	H11	108.618	H12	C4	H13	108.618
H14	C5	H15	108.618

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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