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	hartrees
Energy at 0K	-249.201139
Energy at 298.15K	-249.210533
Nuclear repulsion energy	224.320716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3033	43.79
2	A₁	2984	2967	11.99
3	A₁	2233	2220	2.35
4	A₁	1543	1534	13.37
5	A₁	1437	1429	1.54
6	A₁	1249	1242	16.70
7	A₁	850	845	1.30
8	A₁	659	656	0.93
9	A₁	370	368	1.02
10	A₂	3050	3033	0.00
11	A₂	1507	1499	0.00
12	A₂	981	976	0.00
13	A₂	221	220	0.00
14	E	3054	3037	31.00
14	E	3054	3037	31.01
15	E	3043	3026	3.28
15	E	3043	3026	3.28
16	E	2978	2961	15.54
16	E	2978	2961	15.55
17	E	1529	1521	8.06
17	E	1529	1521	8.06
18	E	1514	1506	0.81
18	E	1514	1506	0.81
19	E	1408	1400	6.73
19	E	1408	1400	6.73
20	E	1203	1197	8.77
20	E	1203	1197	8.77
21	E	1053	1047	0.33
21	E	1053	1047	0.33
22	E	912	907	0.73
22	E	912	907	0.73
23	E	601	597	0.39
23	E	601	597	0.39
24	E	351	349	0.03
24	E	351	349	0.03
25	E	265	263	0.15
25	E	265	263	0.15
26	E	203	202	1.93
26	E	203	202	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.274
C2	0.000	0.000	1.206
C3	0.000	1.481	-0.782
C4	1.283	-0.741	-0.782
C5	-1.283	-0.741	-0.782
N6	0.000	0.000	2.383
H7	0.000	1.483	-1.885
H8	1.284	-0.741	-1.885
H9	-1.284	-0.741	-1.885
H10	-0.896	2.012	-0.424
H11	0.896	2.012	-0.424
H12	2.190	-0.230	-0.424
H13	1.294	-1.782	-0.424
H14	-1.294	-1.782	-0.424
H15	-2.190	-0.230	-0.424

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4797	1.5656	1.5656	1.5656	2.6571	2.1890	2.1890	2.1890	2.2074	2.2074	2.2074	2.2074	2.2074	2.2074
C2	1.4797		2.4785	2.4785	2.4785	1.1774	3.4274	3.4274	3.4274	2.7395	2.7395	2.7395	2.7395	2.7395	2.7395
C3	1.5656	2.4785		2.5652	2.5652	3.4942	1.1027	2.7936	2.7936	1.1016	1.1016	2.8022	3.5286	3.5286	2.8022
C4	1.5656	2.4785	2.5652		2.5652	3.4942	2.7936	1.1027	2.7936	3.5286	2.8022	1.1016	1.1016	2.8022	3.5286
C5	1.5656	2.4785	2.5652	2.5652		3.4942	2.7936	2.7936	1.1027	2.8022	3.5286	3.5286	2.8022	1.1016	1.1016
N6	2.6571	1.1774	3.4942	3.4942	3.4942		4.5177	4.5177	4.5177	3.5675	3.5675	3.5675	3.5675	3.5675	3.5675
H7	2.1890	3.4274	1.1027	2.7936	2.7936	4.5177		2.5682	2.5682	1.7937	1.7937	3.1407	3.8037	3.8037	3.1407
H8	2.1890	3.4274	2.7936	1.1027	2.7936	4.5177	2.5682		2.5682	3.8037	3.1407	1.7937	1.7937	3.1407	3.8037
H9	2.1890	3.4274	2.7936	2.7936	1.1027	4.5177	2.5682	2.5682		3.1407	3.8037	3.8037	3.1407	1.7937	1.7937
H10	2.2074	2.7395	1.1016	3.5286	2.8022	3.5675	1.7937	3.8037	3.1407		1.7928	3.8146	4.3808	3.8146	2.5880
H11	2.2074	2.7395	1.1016	2.8022	3.5286	3.5675	1.7937	3.1407	3.8037	1.7928		2.5880	3.8146	4.3808	3.8146
H12	2.2074	2.7395	2.8022	1.1016	3.5286	3.5675	3.1407	1.7937	3.8037	3.8146	2.5880		1.7928	3.8146	4.3808
H13	2.2074	2.7395	3.5286	1.1016	2.8022	3.5675	3.8037	1.7937	3.1407	4.3808	3.8146	1.7928		2.5880	3.8146
H14	2.2074	2.7395	3.5286	2.8022	1.1016	3.5675	3.8037	3.1407	1.7937	3.8146	4.3808	3.8146	2.5880		1.7928
H15	2.2074	2.7395	2.8022	3.5286	1.1016	3.5675	3.1407	3.8037	1.7937	2.5880	3.8146	4.3808	3.8146	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.012
C1	C3	H10	110.504	C1	C3	H11	110.504
C1	C4	H8	109.012	C1	C4	H12	110.504
C1	C4	H13	110.504	C1	C5	H9	109.012
C1	C5	H14	110.504	C1	C5	H15	110.504
C2	C1	C3	108.921	C2	C1	C4	108.921
C2	C1	C5	108.921	C3	C1	C4	110.016
C3	C1	C5	110.016	C4	C1	C5	110.016
H7	C3	H10	108.929	H7	C3	H11	108.929
H8	C4	H12	108.929	H8	C4	H13	108.929
H9	C5	H14	108.929	H9	C5	H15	108.929
H10	C3	H11	108.929	H12	C4	H13	108.929
H14	C5	H15	108.929

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

using model chemistry: BLYP/3-21G

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	-0.230
2	C	0.397
3	C	-0.465
4	C	-0.465
5	C	-0.465
6	N	-0.472
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192
15	H	0.192

<r²>	171.691
(<r²>)^1/2	13.103

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

using model chemistry: BLYP/3-21G

States and conformations

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