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	hartrees
Energy at 0K	-42.356972
Energy at 298.15K	-42.366748
Nuclear repulsion energy	123.457643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	2969	118.37
2	A₁	3230	2900	28.08
3	A₁	2587	2323	26.21
4	A₁	1647	1479	9.25
5	A₁	1572	1412	1.42
6	A₁	1380	1239	24.21
7	A₁	947	851	0.77
8	A₁	721	648	4.90
9	A₁	397	357	0.70
10	A₂	3304	2967	0.00
11	A₂	1608	1444	0.00
12	A₂	1054	946	0.00
13	A₂	244	219	0.00
14	E	3311	2973	69.97
14	E	3311	2973	69.97
15	E	3297	2961	5.48
15	E	3297	2961	5.48
16	E	3222	2894	36.83
16	E	3222	2894	36.83
17	E	1631	1465	6.51
17	E	1631	1465	6.51
18	E	1617	1452	0.42
18	E	1617	1452	0.42
19	E	1543	1386	1.56
19	E	1543	1386	1.56
20	E	1358	1219	3.98
20	E	1358	1219	3.98
21	E	1150	1032	0.12
21	E	1150	1032	0.12
22	E	1024	919	0.70
22	E	1024	919	0.70
23	E	627	563	0.16
23	E	627	563	0.16
24	E	377	338	0.46
24	E	377	338	0.46
25	E	298	267	0.10
25	E	298	267	0.10
26	E	204	183	4.70
26	E	204	183	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.234
C2	0.000	0.000	1.265
C3	0.000	1.468	-0.718
C4	1.271	-0.734	-0.718
C5	-1.271	-0.734	-0.718
N6	0.000	0.000	2.418
H7	0.000	1.489	-1.808
H8	1.289	-0.744	-1.808
H9	-1.289	-0.744	-1.808
H10	-0.884	1.998	-0.363
H11	0.884	1.998	-0.363
H12	2.172	-0.234	-0.363
H13	1.288	-1.764	-0.363
H14	-1.288	-1.764	-0.363
H15	-2.172	-0.234	-0.363

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4990	1.5454	1.5454	1.5454	2.6514	2.1670	2.1670	2.1670	2.1882	2.1882	2.1882	2.1882	2.1882	2.1882
C2	1.4990		2.4669	2.4669	2.4669	1.1525	3.4151	3.4151	3.4151	2.7243	2.7243	2.7243	2.7243	2.7243	2.7243
C3	1.5454	2.4669		2.5421	2.5421	3.4618	1.0909	2.7831	2.7831	1.0897	1.0897	2.7816	3.4971	3.4971	2.7816
C4	1.5454	2.4669	2.5421		2.5421	3.4618	2.7831	1.0909	2.7831	3.4971	2.7816	1.0897	1.0897	2.7816	3.4971
C5	1.5454	2.4669	2.5421	2.5421		3.4618	2.7831	2.7831	1.0909	2.7816	3.4971	3.4971	2.7816	1.0897	1.0897
N6	2.6514	1.1525	3.4618	3.4618	3.4618		4.4805	4.4805	4.4805	3.5359	3.5359	3.5359	3.5359	3.5359	3.5359
H7	2.1670	3.4151	1.0909	2.7831	2.7831	4.4805		2.5788	2.5788	1.7689	1.7689	3.1262	3.7855	3.7855	3.1262
H8	2.1670	3.4151	2.7831	1.0909	2.7831	4.4805	2.5788		2.5788	3.7855	3.1262	1.7689	1.7689	3.1262	3.7855
H9	2.1670	3.4151	2.7831	2.7831	1.0909	4.4805	2.5788	2.5788		3.1262	3.7855	3.7855	3.1262	1.7689	1.7689
H10	2.1882	2.7243	1.0897	3.4971	2.7816	3.5359	1.7689	3.7855	3.1262		1.7671	3.7835	4.3437	3.7835	2.5766
H11	2.1882	2.7243	1.0897	2.7816	3.4971	3.5359	1.7689	3.1262	3.7855	1.7671		2.5766	3.7835	4.3437	3.7835
H12	2.1882	2.7243	2.7816	1.0897	3.4971	3.5359	3.1262	1.7689	3.7855	3.7835	2.5766		1.7671	3.7835	4.3437
H13	2.1882	2.7243	3.4971	1.0897	2.7816	3.5359	3.7855	1.7689	3.1262	4.3437	3.7835	1.7671		2.5766	3.7835
H14	2.1882	2.7243	3.4971	2.7816	1.0897	3.5359	3.7855	3.1262	1.7689	3.7835	4.3437	3.7835	2.5766		1.7671
H15	2.1882	2.7243	2.7816	3.4971	1.0897	3.5359	3.1262	3.7855	1.7689	2.5766	3.7835	4.3437	3.7835	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.354
C1	C3	H10	111.101	C1	C3	H11	111.101
C1	C4	H8	109.354	C1	C4	H12	111.101
C1	C4	H13	111.101	C1	C5	H9	109.354
C1	C5	H14	111.101	C1	C5	H15	111.101
C2	C1	C3	108.244	C2	C1	C4	108.244
C2	C1	C5	108.244	C3	C1	C4	110.670
C3	C1	C5	110.670	C4	C1	C5	110.670
H7	C3	H10	108.424	H7	C3	H11	108.424
H8	C4	H12	108.424	H8	C4	H13	108.424
H9	C5	H14	108.424	H9	C5	H15	108.424
H10	C3	H11	108.355	H12	C4	H13	108.355
H14	C5	H15	108.355

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

using model chemistry: HF/CEP-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	0.268
2	C	-0.681
3	C	-0.395
4	C	-0.395
5	C	-0.395
6	N	0.335
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144

<r²>	139.204
(<r²>)^1/2	11.798

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

using model chemistry: HF/CEP-31G*

States and conformations

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