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	hartrees
Energy at 0K	-250.679528
Energy at 298.15K	-250.688934
HF Energy	-250.679528
Nuclear repulsion energy	227.492378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3005	46.47
2	A₁	3060	2926	14.00
3	A₁	2386	2282	10.25
4	A₁	1527	1460	13.77
5	A₁	1440	1377	4.59
6	A₁	1283	1227	17.18
7	A₁	895	856	0.60
8	A₁	701	671	1.47
9	A₁	381	364	0.64
10	A₂	3143	3006	0.00
11	A₂	1475	1411	0.00
12	A₂	981	939	0.00
13	A₂	191	182	0.00
14	E	3146	3010	28.74
14	E	3146	3010	28.62
15	E	3137	3000	3.49
15	E	3137	3000	3.52
16	E	3055	2922	18.33
16	E	3055	2922	18.30
17	E	1502	1436	10.00
17	E	1502	1436	10.01
18	E	1491	1426	0.40
18	E	1491	1426	0.42
19	E	1408	1347	9.57
19	E	1408	1347	9.58
20	E	1247	1193	5.21
20	E	1247	1193	5.22
21	E	1057	1011	0.06
21	E	1057	1011	0.05
22	E	954	912	1.40
22	E	954	912	1.41
23	E	595	569	0.00
23	E	595	569	0.00
24	E	367	351	0.28
24	E	367	351	0.29
25	E	263	252	0.25
25	E	263	252	0.25
26	E	185	177	3.73
26	E	185	177	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.192
C3	0.000	1.464	-0.767
C4	1.268	-0.732	-0.767
C5	-1.268	-0.732	-0.767
N6	0.000	0.000	2.342
H7	0.000	1.477	-1.859
H8	1.279	-0.738	-1.859
H9	-1.279	-0.738	-1.859
H10	-0.885	1.996	-0.412
H11	0.885	1.996	-0.412
H12	2.171	-0.232	-0.412
H13	1.286	-1.765	-0.412
H14	-1.286	-1.765	-0.412
H15	-2.171	-0.232	-0.412

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4715	1.5435	1.5435	1.5435	2.6214	2.1626	2.1626	2.1626	2.1878	2.1878	2.1878	2.1878	2.1878	2.1878
C2	1.4715		2.4461	2.4461	2.4461	1.1499	3.3899	3.3899	3.3899	2.7097	2.7097	2.7097	2.7097	2.7097	2.7097
C3	1.5435	2.4461		2.5364	2.5364	3.4368	1.0922	2.7714	2.7714	1.0919	1.0919	2.7781	3.4939	3.4939	2.7781
C4	1.5435	2.4461	2.5364		2.5364	3.4368	2.7714	1.0922	2.7714	3.4939	2.7781	1.0919	1.0919	2.7781	3.4939
C5	1.5435	2.4461	2.5364	2.5364		3.4368	2.7714	2.7714	1.0922	2.7781	3.4939	3.4939	2.7781	1.0919	1.0919
N6	2.6214	1.1499	3.4368	3.4368	3.4368		4.4533	4.4533	4.4533	3.5150	3.5150	3.5150	3.5150	3.5150	3.5150
H7	2.1626	3.3899	1.0922	2.7714	2.7714	4.4533		2.5578	2.5578	1.7740	1.7740	3.1189	3.7756	3.7756	3.1189
H8	2.1626	3.3899	2.7714	1.0922	2.7714	4.4533	2.5578		2.5578	3.7756	3.1189	1.7740	1.7740	3.1189	3.7756
H9	2.1626	3.3899	2.7714	2.7714	1.0922	4.4533	2.5578	2.5578		3.1189	3.7756	3.7756	3.1189	1.7740	1.7740
H10	2.1878	2.7097	1.0919	3.4939	2.7781	3.5150	1.7740	3.7756	3.1189		1.7702	3.7824	4.3428	3.7824	2.5726
H11	2.1878	2.7097	1.0919	2.7781	3.4939	3.5150	1.7740	3.1189	3.7756	1.7702		2.5726	3.7824	4.3428	3.7824
H12	2.1878	2.7097	2.7781	1.0919	3.4939	3.5150	3.1189	1.7740	3.7756	3.7824	2.5726		1.7702	3.7824	4.3428
H13	2.1878	2.7097	3.4939	1.0919	2.7781	3.5150	3.7756	1.7740	3.1189	4.3428	3.7824	1.7702		2.5727	3.7824
H14	2.1878	2.7097	3.4939	2.7781	1.0919	3.5150	3.7756	3.1189	1.7740	3.7824	4.3428	3.7824	2.5727		1.7702
H15	2.1878	2.7097	2.7781	3.4939	1.0919	3.5150	3.1189	3.7756	1.7740	2.5726	3.7824	4.3428	3.7824	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.069
C1	C3	H10	111.068	C1	C3	H11	111.068
C1	C4	H8	109.069	C1	C4	H12	111.068
C1	C4	H13	111.068	C1	C5	H9	109.069
C1	C5	H14	111.068	C1	C5	H15	111.068
C2	C1	C3	108.423	C2	C1	C4	108.423
C2	C1	C5	108.423	C3	C1	C4	110.499
C3	C1	C5	110.499	C4	C1	C5	110.499
H7	C3	H10	108.633	H7	C3	H11	108.633
H8	C4	H12	108.633	H8	C4	H13	108.633
H9	C5	H14	108.633	H9	C5	H15	108.633
H10	C3	H11	108.306	H12	C4	H13	108.306
H14	C5	H15	108.306

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

using model chemistry: wB97X-D/6-311G**

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	-0.310
2	C	0.138
3	C	-0.263
4	C	-0.263
5	C	-0.263
6	N	-0.244
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.138
14	H	0.138
15	H	0.138

	x	y	z
x	8.049	0.000	0.000
y	0.000	8.049	-0.002
z	0.000	-0.002	9.954

<r²>	167.861
(<r²>)^1/2	12.956

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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