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	hartrees
Energy at 0K	-248.947910
Energy at 298.15K	-248.957756
Nuclear repulsion energy	226.768516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	2973	106.80
2	A₁	3213	2892	22.51
3	A₁	2503	2252	21.84
4	A₁	1665	1498	20.35
5	A₁	1590	1431	4.50
6	A₁	1401	1260	31.07
7	A₁	951	856	0.50
8	A₁	720	648	5.59
9	A₁	411	370	1.48
10	A₂	3299	2969	0.00
11	A₂	1630	1467	0.00
12	A₂	1084	975	0.00
13	A₂	228	205	0.00
14	E	3306	2975	63.36
14	E	3306	2975	63.36
15	E	3294	2964	5.07
15	E	3294	2964	5.07
16	E	3205	2885	39.93
16	E	3205	2885	39.93
17	E	1651	1485	13.54
17	E	1651	1485	13.54
18	E	1640	1475	0.92
18	E	1640	1475	0.92
19	E	1561	1404	9.26
19	E	1561	1404	9.26
20	E	1367	1230	5.44
20	E	1367	1230	5.44
21	E	1168	1052	0.23
21	E	1168	1052	0.23
22	E	1031	927	1.39
22	E	1031	927	1.39
23	E	647	582	0.35
23	E	647	582	0.35
24	E	387	348	0.16
24	E	387	348	0.16
25	E	290	261	0.18
25	E	290	261	0.18
26	E	214	193	3.61
26	E	214	193	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.204
C3	0.000	1.466	-0.774
C4	1.269	-0.733	-0.774
C5	-1.269	-0.733	-0.774
N6	0.000	0.000	2.357
H7	0.000	1.482	-1.858
H8	1.283	-0.741	-1.858
H9	-1.283	-0.741	-1.858
H10	-0.878	1.995	-0.424
H11	0.878	1.995	-0.424
H12	2.167	-0.237	-0.424
H13	1.289	-1.758	-0.424
H14	-1.289	-1.758	-0.424
H15	-2.167	-0.237	-0.424

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4844	1.5468	1.5468	1.5468	2.6376	2.1644	2.1644	2.1644	2.1844	2.1844	2.1844	2.1844	2.1844	2.1844
C2	1.4844		2.4621	2.4620	2.4620	1.1532	3.4017	3.4017	3.4017	2.7208	2.7208	2.7208	2.7208	2.7208	2.7208
C3	1.5468	2.4621		2.5389	2.5389	3.4574	1.0839	2.7734	2.7734	1.0830	1.0830	2.7780	3.4893	3.4893	2.7780
C4	1.5468	2.4620	2.5389		2.5389	3.4574	2.7734	1.0839	2.7734	3.4893	2.7780	1.0830	1.0830	2.7780	3.4893
C5	1.5468	2.4620	2.5389	2.5389		3.4574	2.7734	2.7734	1.0839	2.7780	3.4893	3.4893	2.7780	1.0830	1.0830
N6	2.6376	1.1532	3.4574	3.4574	3.4574		4.4680	4.4680	4.4680	3.5339	3.5339	3.5339	3.5339	3.5339	3.5339
H7	2.1644	3.4017	1.0839	2.7734	2.7734	4.4680		2.5667	2.5667	1.7574	1.7574	3.1152	3.7698	3.7698	3.1152
H8	2.1644	3.4017	2.7734	1.0839	2.7734	4.4680	2.5667		2.5667	3.7698	3.1152	1.7574	1.7574	3.1152	3.7698
H9	2.1644	3.4017	2.7734	2.7734	1.0839	4.4680	2.5667	2.5667		3.1152	3.7698	3.7698	3.1152	1.7574	1.7574
H10	2.1844	2.7208	1.0830	3.4893	2.7780	3.5339	1.7574	3.7698	3.1152		1.7558	3.7752	4.3334	3.7752	2.5775
H11	2.1844	2.7208	1.0830	2.7780	3.4893	3.5339	1.7574	3.1152	3.7698	1.7558		2.5775	3.7752	4.3334	3.7752
H12	2.1844	2.7208	2.7780	1.0830	3.4893	3.5339	3.1152	1.7574	3.7698	3.7752	2.5775		1.7558	3.7752	4.3334
H13	2.1844	2.7208	3.4893	1.0830	2.7780	3.5339	3.7698	1.7574	3.1152	4.3334	3.7752	1.7558		2.5775	3.7752
H14	2.1844	2.7208	3.4893	2.7780	1.0830	3.5339	3.7698	3.1152	1.7574	3.7752	4.3334	3.7752	2.5775		1.7558
H15	2.1844	2.7208	2.7780	3.4893	1.0830	3.5339	3.1152	3.7698	1.7574	2.5775	3.7752	4.3334	3.7752	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.462
C1	C3	H10	111.100	C1	C3	H11	111.100
C1	C4	H8	109.462	C1	C4	H12	111.100
C1	C4	H13	111.100	C1	C5	H9	109.462
C1	C5	H14	111.100	C1	C5	H15	111.100
C2	C1	C3	108.614	C2	C1	C4	108.614
C2	C1	C5	108.614	C3	C1	C4	110.315
C3	C1	C5	110.315	C4	C1	C5	110.315
H7	C3	H10	108.393	H7	C3	H11	108.393
H8	C4	H12	108.393	H8	C4	H13	108.393
H9	C5	H14	108.393	H9	C5	H15	108.393
H10	C3	H11	108.310	H12	C4	H13	108.310
H14	C5	H15	108.310

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

using model chemistry: HF/LANL2DZ

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	0.203
2	C	-0.181
3	C	-0.545
4	C	-0.545
5	C	-0.545
6	N	-0.062
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.189
11	H	0.189
12	H	0.189
13	H	0.189
14	H	0.189
15	H	0.189

<r²>	169.893
(<r²>)^1/2	13.034

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

using model chemistry: HF/LANL2DZ

States and conformations

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