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	hartrees
Energy at 0K	-250.398818
Energy at 298.15K	-250.408267
HF Energy	-250.127822
Nuclear repulsion energy	226.678096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3007	44.71
2	A₁	3089	2932	12.49
3	A₁	2290	2174	2.18
4	A₁	1567	1487	11.32
5	A₁	1477	1402	1.52
6	A₁	1304	1238	15.44
7	A₁	903	857	0.48
8	A₁	698	663	1.43
9	A₁	381	362	0.60
10	A₂	3170	3009	0.00
11	A₂	1526	1449	0.00
12	A₂	995	944	0.00
13	A₂	226	215	0.00
14	E	3173	3012	28.84
14	E	3173	3012	28.86
15	E	3163	3002	3.09
15	E	3163	3002	3.09
16	E	3084	2928	15.68
16	E	3084	2928	15.66
17	E	1550	1471	6.99
17	E	1550	1471	6.99
18	E	1536	1458	0.45
18	E	1536	1458	0.45
19	E	1445	1371	4.95
19	E	1445	1371	4.95
20	E	1266	1202	4.58
20	E	1266	1202	4.58
21	E	1079	1025	0.08
21	E	1079	1025	0.08
22	E	964	915	0.99
22	E	964	915	0.99
23	E	582	552	0.01
23	E	582	552	0.01
24	E	362	344	0.22
24	E	362	344	0.22
25	E	282	268	0.11
25	E	282	268	0.11
26	E	184	175	3.87
26	E	184	175	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.196
C3	0.000	1.459	-0.773
C4	1.264	-0.730	-0.773
C5	-1.264	-0.730	-0.773
N6	0.000	0.000	2.365
H7	0.000	1.473	-1.867
H8	1.275	-0.736	-1.867
H9	-1.275	-0.736	-1.867
H10	-0.886	1.993	-0.421
H11	0.886	1.993	-0.421
H12	2.169	-0.229	-0.421
H13	1.283	-1.764	-0.421
H14	-1.283	-1.764	-0.421
H15	-2.169	-0.229	-0.421

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4768	1.5403	1.5402	1.5402	2.6455	2.1647	2.1647	2.1647	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854
C2	1.4768		2.4513	2.4513	2.4513	1.1687	3.3990	3.3990	3.3990	2.7149	2.7149	2.7149	2.7149	2.7149	2.7149
C3	1.5403	2.4513		2.5275	2.5275	3.4610	1.0939	2.7646	2.7646	1.0928	1.0928	2.7710	3.4868	3.4868	2.7710
C4	1.5402	2.4513	2.5275		2.5275	3.4610	2.7646	1.0939	2.7646	3.4868	2.7710	1.0928	1.0928	2.7710	3.4868
C5	1.5402	2.4513	2.5275	2.5275		3.4610	2.7646	2.7646	1.0939	2.7710	3.4868	3.4868	2.7710	1.0928	1.0928
N6	2.6455	1.1687	3.4610	3.4610	3.4610		4.4811	4.4811	4.4811	3.5379	3.5379	3.5379	3.5379	3.5379	3.5379
H7	2.1647	3.3990	1.0939	2.7646	2.7646	4.4811		2.5505	2.5505	1.7743	1.7743	3.1131	3.7698	3.7698	3.1131
H8	2.1647	3.3990	2.7646	1.0939	2.7646	4.4811	2.5505		2.5505	3.7698	3.1131	1.7743	1.7743	3.1131	3.7698
H9	2.1647	3.3990	2.7646	2.7646	1.0939	4.4811	2.5505	2.5505		3.1131	3.7698	3.7698	3.1131	1.7743	1.7743
H10	2.1854	2.7149	1.0928	3.4868	2.7710	3.5379	1.7743	3.7698	3.1131		1.7722	3.7774	4.3376	3.7774	2.5654
H11	2.1854	2.7149	1.0928	2.7710	3.4868	3.5379	1.7743	3.1131	3.7698	1.7722		2.5654	3.7774	4.3376	3.7774
H12	2.1854	2.7149	2.7710	1.0928	3.4868	3.5379	3.1131	1.7743	3.7698	3.7774	2.5654		1.7722	3.7774	4.3376
H13	2.1854	2.7149	3.4868	1.0928	2.7710	3.5379	3.7698	1.7743	3.1131	4.3376	3.7774	1.7722		2.5654	3.7774
H14	2.1854	2.7149	3.4868	2.7710	1.0928	3.5379	3.7698	3.1131	1.7743	3.7774	4.3376	3.7774	2.5654		1.7722
H15	2.1854	2.7149	2.7710	3.4868	1.0928	3.5379	3.1131	3.7698	1.7743	2.5654	3.7774	4.3376	3.7774	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.359
C1	C3	H10	111.055	C1	C3	H11	111.055
C1	C4	H8	109.359	C1	C4	H12	111.055
C1	C4	H13	111.055	C1	C5	H9	109.359
C1	C5	H14	111.055	C1	C5	H15	111.055
C2	C1	C3	108.663	C2	C1	C4	108.663
C2	C1	C5	108.663	C3	C1	C4	110.267
C3	C1	C5	110.267	C4	C1	C5	110.267
H7	C3	H10	108.467	H7	C3	H11	108.467
H8	C4	H12	108.467	H8	C4	H13	108.467
H9	C5	H14	108.467	H9	C5	H15	108.467
H10	C3	H11	108.363	H12	C4	H13	108.363
H14	C5	H15	108.363

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.039
2	C	0.340
3	C	-0.450
4	C	-0.450
5	C	-0.450
6	N	-0.481
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174

<r²>	168.977
(<r²>)^1/2	12.999

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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