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	hartrees
Energy at 0K	-42.376459
Energy at 298.15K	-42.386240
Nuclear repulsion energy	123.848713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	2955	98.49
2	A₁	3197	2888	22.58
3	A₁	2541	2295	19.20
4	A₁	1649	1490	9.32
5	A₁	1573	1421	1.36
6	A₁	1376	1243	21.05
7	A₁	939	848	1.07
8	A₁	717	648	4.68
9	A₁	398	359	0.65
10	A₂	3270	2954	0.00
11	A₂	1609	1454	0.00
12	A₂	1054	952	0.00
13	A₂	229	207	0.00
14	E	3277	2960	61.36
14	E	3277	2960	61.36
15	E	3262	2947	4.94
15	E	3262	2947	4.94
16	E	3188	2880	29.12
16	E	3188	2880	29.12
17	E	1633	1475	6.32
17	E	1633	1475	6.32
18	E	1618	1462	0.28
18	E	1618	1462	0.28
19	E	1542	1393	2.51
19	E	1542	1393	2.51
20	E	1351	1220	3.37
20	E	1351	1220	3.37
21	E	1149	1038	0.22
21	E	1149	1038	0.22
22	E	1017	919	0.47
22	E	1017	919	0.47
23	E	631	570	0.01
23	E	631	570	0.01
24	E	379	343	0.61
24	E	379	343	0.61
25	E	293	264	0.14
25	E	293	264	0.14
26	E	205	185	4.92
26	E	205	185	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.230
C2	0.000	0.000	1.265
C3	0.000	1.466	-0.715
C4	1.270	-0.733	-0.715
C5	-1.270	-0.733	-0.715
N6	0.000	0.000	2.403
H7	0.000	1.488	-1.801
H8	1.289	-0.744	-1.801
H9	-1.289	-0.744	-1.801
H10	-0.880	1.996	-0.362
H11	0.880	1.996	-0.362
H12	2.168	-0.236	-0.362
H13	1.288	-1.760	-0.362
H14	-1.288	-1.760	-0.362
H15	-2.168	-0.236	-0.362

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4951	1.5439	1.5439	1.5439	2.6333	2.1642	2.1642	2.1642	2.1848	2.1848	2.1848	2.1848	2.1848	2.1848
C2	1.4951		2.4632	2.4632	2.4632	1.1382	3.4084	3.4084	3.4084	2.7208	2.7208	2.7208	2.7208	2.7208	2.7208
C3	1.5439	2.4632		2.5390	2.5390	3.4451	1.0870	2.7798	2.7798	1.0857	1.0857	2.7787	3.4912	3.4912	2.7787
C4	1.5439	2.4632	2.5390		2.5390	3.4451	2.7798	1.0870	2.7798	3.4912	2.7787	1.0857	1.0857	2.7787	3.4912
C5	1.5439	2.4632	2.5390	2.5390		3.4451	2.7798	2.7798	1.0870	2.7787	3.4912	3.4912	2.7787	1.0857	1.0857
N6	2.6333	1.1382	3.4451	3.4451	3.4451		4.4601	4.4601	4.4601	3.5216	3.5216	3.5216	3.5216	3.5216	3.5216
H7	2.1642	3.4084	1.0870	2.7798	2.7798	4.4601		2.5781	2.5781	1.7614	1.7614	3.1218	3.7791	3.7791	3.1218
H8	2.1642	3.4084	2.7798	1.0870	2.7798	4.4601	2.5781		2.5781	3.7791	3.1218	1.7614	1.7614	3.1218	3.7791
H9	2.1642	3.4084	2.7798	2.7798	1.0870	4.4601	2.5781	2.5781		3.1218	3.7791	3.7791	3.1218	1.7614	1.7614
H10	2.1848	2.7208	1.0857	3.4912	2.7787	3.5216	1.7614	3.7791	3.1218		1.7595	3.7773	4.3361	3.7773	2.5766
H11	2.1848	2.7208	1.0857	2.7787	3.4912	3.5216	1.7614	3.1218	3.7791	1.7595		2.5766	3.7773	4.3361	3.7773
H12	2.1848	2.7208	2.7787	1.0857	3.4912	3.5216	3.1218	1.7614	3.7791	3.7773	2.5766		1.7595	3.7773	4.3361
H13	2.1848	2.7208	3.4912	1.0857	2.7787	3.5216	3.7791	1.7614	3.1218	4.3361	3.7773	1.7595		2.5766	3.7773
H14	2.1848	2.7208	3.4912	2.7787	1.0857	3.5216	3.7791	3.1218	1.7614	3.7773	4.3361	3.7773	2.5766		1.7595
H15	2.1848	2.7208	2.7787	3.4912	1.0857	3.5216	3.1218	3.7791	1.7614	2.5766	3.7773	4.3361	3.7773	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.473
C1	C3	H10	111.180	C1	C3	H11	111.180
C1	C4	H8	109.473	C1	C4	H12	111.180
C1	C4	H13	111.180	C1	C5	H9	109.473
C1	C5	H14	111.180	C1	C5	H15	111.180
C2	C1	C3	108.284	C2	C1	C4	108.284
C2	C1	C5	108.284	C3	C1	C4	110.631
C3	C1	C5	110.631	C4	C1	C5	110.631
H7	C3	H10	108.334	H7	C3	H11	108.334
H8	C4	H12	108.334	H8	C4	H13	108.334
H9	C5	H14	108.334	H9	C5	H15	108.334
H10	C3	H11	108.249	H12	C4	H13	108.249
H14	C5	H15	108.249

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

using model chemistry: HF/CEP-121G*

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	0.313
2	C	-0.192
3	C	-0.575
4	C	-0.575
5	C	-0.575
6	N	-0.079
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.190
14	H	0.190
15	H	0.190

<r²>	138.627
(<r²>)^1/2	11.774

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

using model chemistry: HF/CEP-121G*

States and conformations

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