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	hartrees
Energy at 0K	-42.825186
Energy at 298.15K	-42.834454
HF Energy	-42.242122
Nuclear repulsion energy	121.335018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3005	77.63
2	A₁	2967	2896	18.11
3	A₁	1991	1944	2.44
4	A₁	1539	1502	15.91
5	A₁	1463	1428	3.36
6	A₁	1280	1249	12.72
7	A₁	874	853	0.01
8	A₁	662	646	1.82
9	A₁	368	360	0.55
10	A₂	3076	3002	0.00
11	A₂	1505	1469	0.00
12	A₂	984	960	0.00
13	A₂	197	193	0.00
14	E	3082	3008	47.93
14	E	3082	3008	47.93
15	E	3071	2997	5.31
15	E	3071	2997	5.31
16	E	2963	2892	27.90
16	E	2963	2892	27.90
17	E	1530	1493	8.25
17	E	1530	1493	8.25
18	E	1510	1474	0.80
18	E	1510	1474	0.80
19	E	1436	1402	9.32
19	E	1436	1402	9.32
20	E	1255	1225	6.74
20	E	1255	1225	6.74
21	E	1071	1045	0.75
21	E	1071	1045	0.75
22	E	949	926	0.31
22	E	949	926	0.31
23	E	544	530	1.22
23	E	544	530	1.22
24	E	353	345	0.08
24	E	353	345	0.08
25	E	264	258	0.11
25	E	264	258	0.11
26	E	168	164	2.47
26	E	168	164	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.231
C2	0.000	0.000	1.277
C3	0.000	1.485	-0.737
C4	1.286	-0.742	-0.737
C5	-1.286	-0.742	-0.737
N6	0.000	0.000	2.494
H7	0.000	1.491	-1.841
H8	1.291	-0.745	-1.841
H9	-1.291	-0.745	-1.841
H10	-0.895	2.020	-0.380
H11	0.895	2.020	-0.380
H12	2.197	-0.235	-0.380
H13	1.302	-1.786	-0.380
H14	-1.302	-1.786	-0.380
H15	-2.197	-0.235	-0.380

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5082	1.5686	1.5686	1.5686	2.7249	2.1941	2.1941	2.1941	2.2148	2.2148	2.2148	2.2148	2.2148	2.2148
C2	1.5082		2.5022	2.5022	2.5022	1.2167	3.4562	3.4562	3.4562	2.7617	2.7617	2.7617	2.7617	2.7617	2.7617
C3	1.5686	2.5022		2.5717	2.5717	3.5557	1.1041	2.8033	2.8033	1.1029	1.1029	2.8130	3.5381	3.5381	2.8130
C4	1.5686	2.5022	2.5717		2.5717	3.5557	2.8033	1.1041	2.8033	3.5381	2.8130	1.1029	1.1029	2.8130	3.5381
C5	1.5686	2.5022	2.5717	2.5717		3.5557	2.8033	2.8033	1.1041	2.8130	3.5381	3.5381	2.8130	1.1029	1.1029
N6	2.7249	1.2167	3.5557	3.5557	3.5557		4.5840	4.5840	4.5840	3.6246	3.6246	3.6246	3.6246	3.6246	3.6246
H7	2.1941	3.4562	1.1041	2.8033	2.8033	4.5840		2.5819	2.5819	1.7942	1.7942	3.1531	3.8165	3.8165	3.1531
H8	2.1941	3.4562	2.8033	1.1041	2.8033	4.5840	2.5819		2.5819	3.8165	3.1531	1.7942	1.7942	3.1531	3.8165
H9	2.1941	3.4562	2.8033	2.8033	1.1041	4.5840	2.5819	2.5819		3.1531	3.8165	3.8165	3.1531	1.7942	1.7942
H10	2.2148	2.7617	1.1029	3.5381	2.8130	3.6246	1.7942	3.8165	3.1531		1.7907	3.8275	4.3946	3.8275	2.6040
H11	2.2148	2.7617	1.1029	2.8130	3.5381	3.6246	1.7942	3.1531	3.8165	1.7907		2.6040	3.8275	4.3946	3.8275
H12	2.2148	2.7617	2.8130	1.1029	3.5381	3.6246	3.1531	1.7942	3.8165	3.8275	2.6040		1.7907	3.8275	4.3946
H13	2.2148	2.7617	3.5381	1.1029	2.8130	3.6246	3.8165	1.7942	3.1531	4.3946	3.8275	1.7907		2.6040	3.8275
H14	2.2148	2.7617	3.5381	2.8130	1.1029	3.6246	3.8165	3.1531	1.7942	3.8275	4.3946	3.8275	2.6040		1.7907
H15	2.2148	2.7617	2.8130	3.5381	1.1029	3.6246	3.1531	3.8165	1.7942	2.6040	3.8275	4.3946	3.8275	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.122
C1	C3	H10	110.793	C1	C3	H11	110.793
C1	C4	H8	109.122	C1	C4	H12	110.793
C1	C4	H13	110.793	C1	C5	H9	109.122
C1	C5	H14	110.793	C1	C5	H15	110.793
C2	C1	C3	108.817	C2	C1	C4	108.817
C2	C1	C5	108.817	C3	C1	C4	110.118
C3	C1	C5	110.118	C4	C1	C5	110.118
H7	C3	H10	108.772	H7	C3	H11	108.772
H8	C4	H12	108.772	H8	C4	H13	108.772
H9	C5	H14	108.772	H9	C5	H15	108.772
H10	C3	H11	108.539	H12	C4	H13	108.539
H14	C5	H15	108.539

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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