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	hartrees
Energy at 0K	-43.576895
Energy at 298.15K	-43.586163
Nuclear repulsion energy	122.857887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3006	71.37
2	A₁	3028	2935	20.31
3	A₁	2288	2218	9.88
4	A₁	1529	1482	12.24
5	A₁	1441	1397	1.24
6	A₁	1258	1220	16.62
7	A₁	870	843	0.07
8	A₁	674	654	1.91
9	A₁	370	359	0.59
10	A₂	3103	3008	0.00
11	A₂	1487	1441	0.00
12	A₂	968	938	0.00
13	A₂	205	198	0.00
14	E	3107	3012	47.40
14	E	3107	3012	47.46
15	E	3094	3000	4.39
15	E	3094	3000	4.39
16	E	3021	2929	23.64
16	E	3021	2929	23.63
17	E	1511	1465	7.62
17	E	1511	1465	7.63
18	E	1497	1451	0.40
18	E	1497	1451	0.40
19	E	1408	1365	4.56
19	E	1408	1365	4.56
20	E	1225	1188	5.09
20	E	1225	1188	5.09
21	E	1050	1018	0.23
21	E	1050	1018	0.23
22	E	933	904	0.51
22	E	933	904	0.51
23	E	569	551	0.21
23	E	569	551	0.21
24	E	350	339	0.23
24	E	350	339	0.23
25	E	265	257	0.12
25	E	265	257	0.12
26	E	180	175	3.31
26	E	180	175	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.228
C2	0.000	0.000	1.263
C3	0.000	1.475	-0.720
C4	1.277	-0.737	-0.720
C5	-1.277	-0.737	-0.720
N6	0.000	0.000	2.428
H7	0.000	1.493	-1.817
H8	1.293	-0.746	-1.817
H9	-1.293	-0.746	-1.817
H10	-0.888	2.011	-0.366
H11	0.888	2.011	-0.366
H12	2.185	-0.236	-0.366
H13	1.297	-1.775	-0.366
H14	-1.297	-1.775	-0.366
H15	-2.185	-0.236	-0.366

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4910	1.5547	1.5547	1.5547	2.6559	2.1809	2.1809	2.1809	2.2025	2.2025	2.2025	2.2025	2.2025	2.2025
C2	1.4910		2.4715	2.4715	2.4715	1.1649	3.4235	3.4235	3.4235	2.7360	2.7360	2.7360	2.7360	2.7360	2.7360
C3	1.5547	2.4715		2.5542	2.5542	3.4765	1.0977	2.7946	2.7946	1.0962	1.0962	2.7980	3.5165	3.5165	2.7980
C4	1.5547	2.4715	2.5542		2.5542	3.4765	2.7946	1.0977	2.7946	3.5165	2.7980	1.0962	1.0962	2.7980	3.5165
C5	1.5547	2.4715	2.5542	2.5542		3.4765	2.7946	2.7946	1.0977	2.7980	3.5165	3.5165	2.7980	1.0962	1.0962
N6	2.6559	1.1649	3.4765	3.4765	3.4765		4.5006	4.5006	4.5006	3.5550	3.5550	3.5550	3.5550	3.5550	3.5550
H7	2.1809	3.4235	1.0977	2.7946	2.7946	4.5006		2.5858	2.5858	1.7790	1.7790	3.1422	3.8035	3.8035	3.1422
H8	2.1809	3.4235	2.7946	1.0977	2.7946	4.5006	2.5858		2.5858	3.8035	3.1422	1.7790	1.7790	3.1422	3.8035
H9	2.1809	3.4235	2.7946	2.7946	1.0977	4.5006	2.5858	2.5858		3.1422	3.8035	3.8035	3.1422	1.7790	1.7790
H10	2.2025	2.7360	1.0962	3.5165	2.7980	3.5550	1.7790	3.8035	3.1422		1.7764	3.8073	4.3708	3.8073	2.5945
H11	2.2025	2.7360	1.0962	2.7980	3.5165	3.5550	1.7790	3.1422	3.8035	1.7764		2.5945	3.8073	4.3708	3.8073
H12	2.2025	2.7360	2.7980	1.0962	3.5165	3.5550	3.1422	1.7790	3.8035	3.8073	2.5945		1.7764	3.8073	4.3709
H13	2.2025	2.7360	3.5165	1.0962	2.7980	3.5550	3.8035	1.7790	3.1422	4.3708	3.8073	1.7764		2.5945	3.8073
H14	2.2025	2.7360	3.5165	2.7980	1.0962	3.5550	3.8035	3.1422	1.7790	3.8073	4.3708	3.8073	2.5945		1.7764
H15	2.2025	2.7360	2.7980	3.5165	1.0962	3.5550	3.1422	3.8035	1.7790	2.5945	3.8073	4.3709	3.8073	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.412
C1	C3	H10	111.190	C1	C3	H11	111.190
C1	C4	H8	109.412	C1	C4	H12	111.190
C1	C4	H13	111.190	C1	C5	H9	109.412
C1	C5	H14	111.190	C1	C5	H15	111.190
C2	C1	C3	108.461	C2	C1	C4	108.461
C2	C1	C5	108.461	C3	C1	C4	110.462
C3	C1	C5	110.462	C4	C1	C5	110.462
H7	C3	H10	108.365	H7	C3	H11	108.365
H8	C4	H12	108.365	H8	C4	H13	108.365
H9	C5	H14	108.365	H9	C5	H15	108.365
H10	C3	H11	108.231	H12	C4	H13	108.231
H14	C5	H15	108.231

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

using model chemistry: B3LYP/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	0.425
2	C	-0.300
3	C	-0.597
4	C	-0.597
5	C	-0.597
6	N	0.017
7	H	0.175
8	H	0.175
9	H	0.175
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.187
14	H	0.187
15	H	0.187

<r²>	140.136
(<r²>)^1/2	11.838

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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