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	hartrees
Energy at 0K	-250.408236
Energy at 298.15K	-250.417650
Nuclear repulsion energy	227.299688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3009	39.14
2	A₁	3081	2930	13.02
3	A₁	2385	2268	10.70
4	A₁	1546	1470	13.16
5	A₁	1455	1384	2.41
6	A₁	1294	1231	17.22
7	A₁	906	862	1.22
8	A₁	705	671	1.23
9	A₁	376	357	0.68
10	A₂	3167	3012	0.00
11	A₂	1501	1427	0.00
12	A₂	980	932	0.00
13	A₂	220	209	0.00
14	E	3170	3015	25.24
14	E	3170	3015	25.27
15	E	3159	3005	3.40
15	E	3159	3005	3.40
16	E	3076	2925	15.78
16	E	3076	2925	15.77
17	E	1527	1452	8.11
17	E	1527	1452	8.11
18	E	1511	1437	0.63
18	E	1511	1437	0.63
19	E	1422	1352	7.90
19	E	1422	1352	7.90
20	E	1257	1195	4.84
20	E	1257	1195	4.84
21	E	1065	1013	0.01
21	E	1065	1013	0.01
22	E	960	913	1.50
22	E	960	913	1.50
23	E	589	560	0.00
23	E	589	560	0.00
24	E	358	340	0.21
24	E	358	340	0.21
25	E	279	265	0.13
25	E	279	265	0.13
26	E	185	176	3.82
26	E	185	176	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.193
C3	0.000	1.456	-0.769
C4	1.261	-0.728	-0.769
C5	-1.261	-0.728	-0.769
N6	0.000	0.000	2.352
H7	0.000	1.469	-1.865
H8	1.272	-0.734	-1.865
H9	-1.272	-0.734	-1.865
H10	-0.887	1.991	-0.418
H11	0.887	1.991	-0.418
H12	2.168	-0.227	-0.418
H13	1.281	-1.764	-0.418
H14	-1.281	-1.764	-0.418
H15	-2.168	-0.227	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4715	1.5361	1.5361	1.5361	2.6312	2.1617	2.1617	2.1617	2.1841	2.1841	2.1841	2.1841	2.1841	2.1841
C2	1.4715		2.4432	2.4432	2.4432	1.1597	3.3920	3.3920	3.3920	2.7100	2.7100	2.7100	2.7100	2.7100	2.7100
C3	1.5361	2.4432		2.5213	2.5213	3.4446	1.0955	2.7595	2.7595	1.0942	1.0942	2.7669	3.4827	3.4827	2.7669
C4	1.5361	2.4432	2.5213		2.5213	3.4446	2.7595	1.0955	2.7595	3.4827	2.7669	1.0942	1.0942	2.7669	3.4827
C5	1.5361	2.4432	2.5213	2.5213		3.4446	2.7595	2.7595	1.0955	2.7669	3.4827	3.4827	2.7669	1.0942	1.0942
N6	2.6312	1.1597	3.4446	3.4446	3.4446		4.4657	4.4657	4.4657	3.5247	3.5247	3.5247	3.5247	3.5247	3.5247
H7	2.1617	3.3920	1.0955	2.7595	2.7595	4.4657		2.5441	2.5441	1.7760	1.7760	3.1098	3.7662	3.7662	3.1098
H8	2.1617	3.3920	2.7595	1.0955	2.7595	4.4657	2.5441		2.5441	3.7662	3.1098	1.7760	1.7760	3.1098	3.7662
H9	2.1617	3.3920	2.7595	2.7595	1.0955	4.4657	2.5441	2.5441		3.1098	3.7662	3.7662	3.1098	1.7760	1.7760
H10	2.1841	2.7100	1.0942	3.4827	2.7669	3.5247	1.7760	3.7662	3.1098		1.7741	3.7753	4.3356	3.7753	2.5615
H11	2.1841	2.7100	1.0942	2.7669	3.4827	3.5247	1.7760	3.1098	3.7662	1.7741		2.5615	3.7753	4.3356	3.7753
H12	2.1841	2.7100	2.7669	1.0942	3.4827	3.5247	3.1098	1.7760	3.7662	3.7753	2.5615		1.7741	3.7753	4.3356
H13	2.1841	2.7100	3.4827	1.0942	2.7669	3.5247	3.7662	1.7760	3.1098	4.3356	3.7753	1.7741		2.5615	3.7753
H14	2.1841	2.7100	3.4827	2.7669	1.0942	3.5247	3.7662	3.1098	1.7760	3.7753	4.3356	3.7753	2.5615		1.7741
H15	2.1841	2.7100	2.7669	3.4827	1.0942	3.5247	3.1098	3.7662	1.7760	2.5615	3.7753	4.3356	3.7753	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.312
C1	C3	H10	111.156	C1	C3	H11	111.156
C1	C4	H8	109.312	C1	C4	H12	111.156
C1	C4	H13	111.156	C1	C5	H9	109.312
C1	C5	H14	111.156	C1	C5	H15	111.156
C2	C1	C3	108.625	C2	C1	C4	108.625
C2	C1	C5	108.625	C3	C1	C4	110.304
C3	C1	C5	110.304	C4	C1	C5	110.304
H7	C3	H10	108.403	H7	C3	H11	108.403
H8	C4	H12	108.403	H8	C4	H13	108.403
H9	C5	H14	108.403	H9	C5	H15	108.403
H10	C3	H11	108.326	H12	C4	H13	108.326
H14	C5	H15	108.326

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.067
2	C	0.366
3	C	-0.499
4	C	-0.499
5	C	-0.499
6	N	-0.481
7	H	0.179
8	H	0.179
9	H	0.179
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>	167.753
(<r²>)^1/2	12.952

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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