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	hartrees
Energy at 0K	-249.051823
Energy at 298.15K	-249.061659
Nuclear repulsion energy	227.530919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	2969	64.61
2	A₁	3191	2897	16.19
3	A₁	2590	2352	16.20
4	A₁	1617	1469	10.26
5	A₁	1543	1401	2.08
6	A₁	1371	1244	22.94
7	A₁	941	855	0.35
8	A₁	727	660	3.75
9	A₁	404	366	0.84
10	A₂	3269	2968	0.00
11	A₂	1574	1429	0.00
12	A₂	1041	945	0.00
13	A₂	228	207	0.00
14	E	3275	2973	39.07
14	E	3275	2973	39.07
15	E	3262	2962	3.02
15	E	3262	2962	3.02
16	E	3183	2890	23.12
16	E	3183	2890	23.12
17	E	1599	1452	7.11
17	E	1599	1452	7.11
18	E	1584	1439	0.29
18	E	1584	1439	0.29
19	E	1512	1373	3.67
19	E	1512	1373	3.67
20	E	1343	1219	4.89
20	E	1343	1219	4.89
21	E	1136	1032	0.08
21	E	1136	1032	0.08
22	E	1013	920	1.10
22	E	1013	920	1.10
23	E	638	579	0.02
23	E	638	579	0.02
24	E	386	350	0.42
24	E	386	350	0.42
25	E	295	268	0.12
25	E	295	268	0.12
26	E	207	188	4.75
26	E	207	188	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.284
C2	0.000	0.000	1.202
C3	0.000	1.459	-0.768
C4	1.264	-0.730	-0.768
C5	-1.264	-0.730	-0.768
N6	0.000	0.000	2.340
H7	0.000	1.482	-1.860
H8	1.283	-0.741	-1.860
H9	-1.283	-0.741	-1.860
H10	-0.884	1.991	-0.413
H11	0.884	1.991	-0.413
H12	2.166	-0.230	-0.413
H13	1.282	-1.761	-0.413
H14	-1.282	-1.761	-0.413
H15	-2.166	-0.230	-0.413

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4869	1.5373	1.5373	1.5373	2.6242	2.1627	2.1627	2.1627	2.1821	2.1821	2.1821	2.1821	2.1821	2.1821
C2	1.4869		2.4521	2.4521	2.4521	1.1373	3.4019	3.4019	3.4019	2.7121	2.7121	2.7121	2.7121	2.7121	2.7121
C3	1.5373	2.4521		2.5274	2.5274	3.4335	1.0919	2.7710	2.7710	1.0908	1.0908	2.7698	3.4841	3.4841	2.7698
C4	1.5373	2.4521	2.5274		2.5274	3.4335	2.7710	1.0919	2.7710	3.4841	2.7698	1.0908	1.0908	2.7698	3.4841
C5	1.5373	2.4521	2.5274	2.5274		3.4335	2.7710	2.7710	1.0919	2.7698	3.4841	3.4841	2.7698	1.0908	1.0908
N6	2.6242	1.1373	3.4335	3.4335	3.4335		4.4533	4.4533	4.4533	3.5105	3.5105	3.5105	3.5105	3.5105	3.5105
H7	2.1627	3.4019	1.0919	2.7710	2.7710	4.4533		2.5664	2.5664	1.7701	1.7701	3.1169	3.7751	3.7751	3.1169
H8	2.1627	3.4019	2.7710	1.0919	2.7710	4.4533	2.5664		2.5664	3.7751	3.1169	1.7701	1.7701	3.1169	3.7751
H9	2.1627	3.4019	2.7710	2.7710	1.0919	4.4533	2.5664	2.5664		3.1169	3.7751	3.7751	3.1169	1.7701	1.7701
H10	2.1821	2.7121	1.0908	3.4841	2.7698	3.5105	1.7701	3.7751	3.1169		1.7676	3.7729	4.3322	3.7729	2.5646
H11	2.1821	2.7121	1.0908	2.7698	3.4841	3.5105	1.7701	3.1169	3.7751	1.7676		2.5646	3.7729	4.3322	3.7729
H12	2.1821	2.7121	2.7698	1.0908	3.4841	3.5105	3.1169	1.7701	3.7751	3.7729	2.5646		1.7676	3.7729	4.3322
H13	2.1821	2.7121	3.4841	1.0908	2.7698	3.5105	3.7751	1.7701	3.1169	4.3322	3.7729	1.7676		2.5646	3.7729
H14	2.1821	2.7121	3.4841	2.7698	1.0908	3.5105	3.7751	3.1169	1.7701	3.7729	4.3322	3.7729	2.5646		1.7676
H15	2.1821	2.7121	2.7698	3.4841	1.0908	3.5105	3.1169	3.7751	1.7701	2.5646	3.7729	4.3322	3.7729	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.525
C1	C3	H10	111.119	C1	C3	H11	111.119
C1	C4	H8	109.525	C1	C4	H12	111.119
C1	C4	H13	111.119	C1	C5	H9	109.525
C1	C5	H14	111.119	C1	C5	H15	111.119
C2	C1	C3	108.342	C2	C1	C4	108.342
C2	C1	C5	108.342	C3	C1	C4	110.577
C3	C1	C5	110.577	C4	C1	C5	110.577
H7	C3	H10	108.380	H7	C3	H11	108.380
H8	C4	H12	108.380	H8	C4	H13	108.380
H9	C5	H14	108.380	H9	C5	H15	108.380
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: HF/cc-pVDZ

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	CHELPG
1	C	-0.478	0.537
2	C	0.060	0.182
3	C	0.065	-0.296
4	C	0.065	-0.264
5	C	0.065	-0.264
6	N	-0.172	-0.457
7	H	0.037	0.064
8	H	0.037	0.057
9	H	0.037	0.057
10	H	0.047	0.070
11	H	0.047	0.070
12	H	0.047	0.061
13	H	0.047	0.060
14	H	0.047	0.060
15	H	0.047	0.061

<r²>	168.228
(<r²>)^1/2	12.970

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

using model chemistry: HF/cc-pVDZ

States and conformations

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