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	hartrees
Energy at 0K	-250.352693
Energy at 298.15K	-250.361905
Nuclear repulsion energy	225.594146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3030	25.47
2	A'	3073	3023	37.94
3	A'	3069	3019	4.04
4	A'	2994	2945	14.21
5	A'	2990	2941	15.90
6	A'	2269	2231	8.13
7	A'	1500	1475	12.26
8	A'	1481	1456	7.59
9	A'	1467	1442	0.58
10	A'	1405	1382	1.31
11	A'	1373	1350	5.94
12	A'	1243	1223	15.65
13	A'	1203	1183	6.08
14	A'	1029	1012	0.05
15	A'	925	910	1.27
16	A'	872	857	1.97
17	A'	682	671	0.75
18	A'	565	555	0.02
19	A'	365	359	0.64
20	A'	347	341	0.14
21	A'	270	265	0.11
22	A'	177	174	3.24
23	A"	3081	3030	25.41
24	A"	3078	3028	0.01
25	A"	3069	3019	4.07
26	A"	2990	2941	15.91
27	A"	1481	1456	7.62
28	A"	1467	1443	0.55
29	A"	1455	1431	0.00
30	A"	1373	1350	5.95
31	A"	1203	1184	6.07
32	A"	1029	1012	0.05
33	A"	950	934	0.00
34	A"	925	909	1.27
35	A"	565	555	0.02
36	A"	347	341	0.14
37	A"	268	264	0.12
38	A"	217	214	0.00
39	A"	177	174	3.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.000	0.000
C2	-1.198	-0.000	0.000
C3	0.775	1.466	0.000
C4	0.775	-0.733	1.270
C5	0.775	-0.733	-1.270
N6	-2.372	-0.000	0.000
H7	1.879	1.478	0.000
H8	1.879	-0.739	1.280
H9	1.879	-0.739	-1.280
H10	0.421	2.006	-0.894
H11	0.421	2.006	0.894
H12	0.421	-0.229	2.184
H13	0.421	-1.777	1.290
H14	0.421	-1.777	-1.290
H15	0.421	-0.229	-2.184

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4779	1.5476	1.5476	1.5476	2.6520	2.1777	2.1777	2.1777	2.2004	2.2004	2.2004	2.2004	2.2004	2.2004
C2	1.4779		2.4582	2.4582	2.4582	1.1742	3.4136	3.4136	3.4136	2.7283	2.7283	2.7282	2.7284	2.7284	2.7282
C3	1.5476	2.4582		2.5395	2.5395	3.4721	1.1039	2.7786	2.7786	1.1024	1.1024	2.7873	3.5082	3.5082	2.7873
C4	1.5476	2.4582	2.5395		2.5395	3.4720	2.7786	1.1039	2.7788	3.5082	2.7871	1.1024	1.1024	2.7871	3.5082
C5	1.5476	2.4582	2.5395	2.5395		3.4720	2.7786	2.7788	1.1039	2.7871	3.5082	3.5082	2.7871	1.1024	1.1024
N6	2.6520	1.1742	3.4721	3.4720	3.4720		4.5008	4.5008	4.5008	3.5531	3.5531	3.5530	3.5532	3.5532	3.5530
H7	2.1777	3.4136	1.1039	2.7786	2.7786	4.5008		2.5604	2.5604	1.7894	1.7894	3.1321	3.7928	3.7928	3.1321
H8	2.1777	3.4136	2.7786	1.1039	2.7788	4.5008	2.5604		2.5608	3.7929	3.1318	1.7894	1.7894	3.1320	3.7931
H9	2.1777	3.4136	2.7786	2.7788	1.1039	4.5008	2.5604	2.5608		3.1318	3.7929	3.7931	3.1320	1.7894	1.7894
H10	2.2004	2.7283	1.1024	3.5082	2.7871	3.5531	1.7894	3.7929	3.1318		1.7875	3.8035	4.3679	3.8035	2.5805
H11	2.2004	2.7283	1.1024	2.7871	3.5082	3.5531	1.7894	3.1318	3.7929	1.7875		2.5805	3.8035	4.3679	3.8035
H12	2.2004	2.7282	2.7873	1.1024	3.5082	3.5530	3.1321	1.7894	3.7931	3.8035	2.5805		1.7874	3.8033	4.3679
H13	2.2004	2.7284	3.5082	1.1024	2.7871	3.5532	3.7928	1.7894	3.1320	4.3679	3.8035	1.7874		2.5802	3.8033
H14	2.2004	2.7284	3.5082	2.7871	1.1024	3.5532	3.7928	3.1320	1.7894	3.8035	4.3679	3.8033	2.5802		1.7874
H15	2.2004	2.7282	2.7873	3.5082	1.1024	3.5530	3.1321	3.7931	1.7894	2.5805	3.8035	4.3679	3.8033	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.293
C1	C3	H10	111.162	C1	C3	H11	111.162
C1	C4	H8	109.296	C1	C4	H12	111.163
C1	C4	H13	111.162	C1	C5	H9	109.296
C1	C5	H14	111.162	C1	C5	H15	111.163
C2	C1	C3	108.665	C2	C1	C4	108.663
C2	C1	C5	108.663	C3	C1	C4	110.266
C3	C1	C5	110.266	C4	C1	C5	110.267
H7	C3	H10	108.403	H7	C3	H11	108.403
H8	C4	H12	108.403	H8	C4	H13	108.403
H9	C5	H14	108.403	H9	C5	H15	108.403
H10	C3	H11	108.335	H12	C4	H13	108.332
H14	C5	H15	108.332

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.038
2	C	0.363
3	C	-0.472
4	C	-0.472
5	C	-0.472
6	N	-0.473
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.178
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178
15	H	0.178

<r²>	169.874
(<r²>)^1/2	13.034

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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