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	hartrees
Energy at 0K	-250.045877
Energy at 298.15K	-250.055442
HF Energy	-249.075915
Nuclear repulsion energy	227.245911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3007	39.34
2	A₁	3081	2918	11.01
3	A₁	2188	2072	0.15
4	A₁	1559	1476	17.98
5	A₁	1467	1389	4.89
6	A₁	1308	1239	13.17
7	A₁	919	871	0.98
8	A₁	709	672	1.03
9	A₁	385	365	0.56
10	A₂	3177	3009	0.00
11	A₂	1511	1431	0.00
12	A₂	992	939	0.00
13	A₂	236	223	0.00
14	E	3180	3012	24.08
14	E	3180	3012	24.08
15	E	3170	3002	2.58
15	E	3170	3002	2.58
16	E	3077	2914	14.90
16	E	3077	2914	14.90
17	E	1539	1458	10.86
17	E	1539	1458	10.86
18	E	1522	1442	0.60
18	E	1522	1442	0.60
19	E	1435	1359	13.50
19	E	1435	1359	13.50
20	E	1273	1206	4.22
20	E	1273	1206	4.22
21	E	1079	1022	0.04
21	E	1079	1022	0.04
22	E	978	926	1.38
22	E	978	926	1.38
23	E	581	550	0.08
23	E	581	550	0.08
24	E	370	350	0.17
24	E	370	350	0.17
25	E	299	283	0.07
25	E	299	283	0.07
26	E	183	173	3.48
26	E	183	173	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.189
C3	0.000	1.452	-0.772
C4	1.258	-0.726	-0.772
C5	-1.258	-0.726	-0.772
N6	0.000	0.000	2.364
H7	0.000	1.466	-1.865
H8	1.270	-0.733	-1.865
H9	-1.270	-0.733	-1.865
H10	-0.886	1.985	-0.419
H11	0.886	1.985	-0.419
H12	2.162	-0.225	-0.419
H13	1.276	-1.760	-0.419
H14	-1.276	-1.760	-0.419
H15	-2.162	-0.225	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4697	1.5333	1.5333	1.5333	2.6444	2.1591	2.1591	2.1591	2.1782	2.1782	2.1782	2.1782	2.1782	2.1782
C2	1.4697		2.4403	2.4403	2.4403	1.1747	3.3882	3.3882	3.3882	2.7038	2.7038	2.7038	2.7038	2.7038	2.7038
C3	1.5333	2.4403		2.5158	2.5158	3.4558	1.0936	2.7541	2.7541	1.0924	1.0924	2.7594	3.4745	3.4745	2.7594
C4	1.5333	2.4403	2.5158		2.5158	3.4558	2.7541	1.0936	2.7541	3.4745	2.7594	1.0924	1.0924	2.7594	3.4745
C5	1.5333	2.4403	2.5158	2.5158		3.4558	2.7541	2.7541	1.0936	2.7594	3.4745	3.4745	2.7594	1.0924	1.0924
N6	2.6444	1.1747	3.4558	3.4558	3.4558		4.4762	4.4762	4.4762	3.5310	3.5310	3.5310	3.5310	3.5310	3.5310
H7	2.1591	3.3882	1.0936	2.7541	2.7541	4.4762		2.5397	2.5397	1.7740	1.7740	3.1031	3.7589	3.7589	3.1031
H8	2.1591	3.3882	2.7541	1.0936	2.7541	4.4762	2.5397		2.5397	3.7589	3.1031	1.7740	1.7740	3.1031	3.7589
H9	2.1591	3.3882	2.7541	2.7541	1.0936	4.4762	2.5397	2.5397		3.1031	3.7589	3.7589	3.1031	1.7740	1.7740
H10	2.1782	2.7038	1.0924	3.4745	2.7594	3.5310	1.7740	3.7589	3.1031		1.7719	3.7651	4.3242	3.7651	2.5523
H11	2.1782	2.7038	1.0924	2.7594	3.4745	3.5310	1.7740	3.1031	3.7589	1.7719		2.5523	3.7651	4.3242	3.7651
H12	2.1782	2.7038	2.7594	1.0924	3.4745	3.5310	3.1031	1.7740	3.7589	3.7651	2.5523		1.7719	3.7651	4.3242
H13	2.1782	2.7038	3.4745	1.0924	2.7594	3.5310	3.7589	1.7740	3.1031	4.3242	3.7651	1.7719		2.5523	3.7651
H14	2.1782	2.7038	3.4745	2.7594	1.0924	3.5310	3.7589	3.1031	1.7740	3.7651	4.3242	3.7651	2.5523		1.7719
H15	2.1782	2.7038	2.7594	3.4745	1.0924	3.5310	3.1031	3.7589	1.7740	2.5523	3.7651	4.3242	3.7651	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.411
C1	C3	H10	110.993	C1	C3	H11	110.993
C1	C4	H8	109.411	C1	C4	H12	110.993
C1	C4	H13	110.993	C1	C5	H9	109.411
C1	C5	H14	110.993	C1	C5	H15	110.993
C2	C1	C3	108.687	C2	C1	C4	108.687
C2	C1	C5	108.687	C3	C1	C4	110.244
C3	C1	C5	110.244	C4	C1	C5	110.244
H7	C3	H10	108.490	H7	C3	H11	108.490
H8	C4	H12	108.490	H8	C4	H13	108.490
H9	C5	H14	108.490	H9	C5	H15	108.490
H10	C3	H11	108.392	H12	C4	H13	108.392
H14	C5	H15	108.392

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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