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	hartrees
Energy at 0K	-249.048844
Energy at 298.15K	-249.058510
HF Energy	-249.048844
Nuclear repulsion energy	227.119372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3041	31.39
2	A₁	3075	2962	9.04
3	A₁	2362	2275	4.99
4	A₁	1576	1518	20.05
5	A₁	1475	1421	5.10
6	A₁	1307	1259	20.61
7	A₁	908	875	1.92
8	A₁	703	677	1.15
9	A₁	383	369	1.29
10	A₂	3158	3042	0.00
11	A₂	1534	1478	0.00
12	A₂	1009	972	0.00
13	A₂	234	226	0.00
14	E	3161	3045	20.44
14	E	3161	3045	20.47
15	E	3151	3035	2.77
15	E	3151	3035	2.77
16	E	3070	2957	12.46
16	E	3070	2957	12.46
17	E	1560	1503	11.92
17	E	1560	1503	11.92
18	E	1542	1486	1.21
18	E	1542	1486	1.21
19	E	1445	1392	16.67
19	E	1445	1392	16.67
20	E	1263	1216	8.57
20	E	1263	1216	8.57
21	E	1088	1048	0.08
21	E	1088	1048	0.08
22	E	969	933	2.08
22	E	969	933	2.08
23	E	632	609	0.16
23	E	632	609	0.16
24	E	364	351	0.02
24	E	364	351	0.02
25	E	285	274	0.17
25	E	285	274	0.17
26	E	211	204	2.27
26	E	211	204	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.272
C2	0.000	0.000	1.191
C3	0.000	1.458	-0.772
C4	1.263	-0.729	-0.772
C5	-1.263	-0.729	-0.772
N6	0.000	0.000	2.355
H7	0.000	1.458	-1.868
H8	1.262	-0.729	-1.868
H9	-1.262	-0.729	-1.868
H10	-0.891	1.987	-0.418
H11	0.891	1.987	-0.418
H12	2.166	-0.222	-0.418
H13	1.275	-1.765	-0.418
H14	-1.275	-1.765	-0.418
H15	-2.166	-0.222	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4627	1.5416	1.5416	1.5416	2.6268	2.1617	2.1617	2.1617	2.1823	2.1823	2.1823	2.1823	2.1823	2.1823
C2	1.4627		2.4453	2.4453	2.4453	1.1641	3.3885	3.3885	3.3885	2.7073	2.7073	2.7073	2.7073	2.7073	2.7073
C3	1.5416	2.4453		2.5257	2.5257	3.4503	1.0960	2.7528	2.7528	1.0949	1.0949	2.7639	3.4844	3.4844	2.7639
C4	1.5416	2.4453	2.5257		2.5257	3.4503	2.7528	1.0960	2.7528	3.4844	2.7639	1.0949	1.0949	2.7639	3.4844
C5	1.5416	2.4453	2.5257	2.5257		3.4503	2.7528	2.7528	1.0960	2.7639	3.4844	3.4844	2.7639	1.0949	1.0949
N6	2.6268	1.1641	3.4503	3.4503	3.4503		4.4675	4.4675	4.4675	3.5256	3.5256	3.5256	3.5256	3.5256	3.5256
H7	2.1617	3.3885	1.0960	2.7528	2.7528	4.4675		2.5248	2.5248	1.7824	1.7824	3.1008	3.7570	3.7570	3.1008
H8	2.1617	3.3885	2.7528	1.0960	2.7528	4.4675	2.5248		2.5248	3.7570	3.1008	1.7824	1.7824	3.1008	3.7570
H9	2.1617	3.3885	2.7528	2.7528	1.0960	4.4675	2.5248	2.5248		3.1008	3.7570	3.7570	3.1008	1.7824	1.7824
H10	2.1823	2.7073	1.0949	3.4844	2.7639	3.5256	1.7824	3.7570	3.1008		1.7823	3.7714	4.3322	3.7714	2.5499
H11	2.1823	2.7073	1.0949	2.7639	3.4844	3.5256	1.7824	3.1008	3.7570	1.7823		2.5499	3.7714	4.3322	3.7714
H12	2.1823	2.7073	2.7639	1.0949	3.4844	3.5256	3.1008	1.7824	3.7570	3.7714	2.5499		1.7823	3.7714	4.3322
H13	2.1823	2.7073	3.4844	1.0949	2.7639	3.5256	3.7570	1.7824	3.1008	4.3322	3.7714	1.7823		2.5499	3.7714
H14	2.1823	2.7073	3.4844	2.7639	1.0949	3.5256	3.7570	3.1008	1.7824	3.7714	4.3322	3.7714	2.5499		1.7823
H15	2.1823	2.7073	2.7639	3.4844	1.0949	3.5256	3.1008	3.7570	1.7824	2.5499	3.7714	4.3322	3.7714	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.906
C1	C3	H10	110.586	C1	C3	H11	110.586
C1	C4	H8	108.906	C1	C4	H12	110.586
C1	C4	H13	110.586	C1	C5	H9	108.906
C1	C5	H14	110.586	C1	C5	H15	110.586
C2	C1	C3	108.934	C2	C1	C4	108.934
C2	C1	C5	108.934	C3	C1	C4	110.003
C3	C1	C5	110.003	C4	C1	C5	110.003
H7	C3	H10	108.883	H7	C3	H11	108.883
H8	C4	H12	108.884	H8	C4	H13	108.883
H9	C5	H14	108.883	H9	C5	H15	108.884
H10	C3	H11	108.959	H12	C4	H13	108.959
H14	C5	H15	108.959

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.329
2	C	0.440
3	C	-0.549
4	C	-0.549
5	C	-0.549
6	N	-0.500
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.230
11	H	0.230
12	H	0.230
13	H	0.230
14	H	0.230
15	H	0.230

<r²>	167.938
(<r²>)^1/2	12.959

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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