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	hartrees
Energy at 0K	-43.485138
Energy at 298.15K	-43.494409
Nuclear repulsion energy	121.834039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3039	110.28
2	A₁	3044	2948	23.62
3	A₁	2236	2165	9.63
4	A₁	1529	1481	18.90
5	A₁	1447	1401	3.82
6	A₁	1271	1231	29.27
7	A₁	878	850	0.48
8	A₁	671	650	2.51
9	A₁	373	361	1.40
10	A₂	3132	3033	0.00
11	A₂	1491	1444	0.00
12	A₂	980	949	0.00
13	A₂	208	202	0.00
14	E	3140	3041	65.78
14	E	3140	3041	65.72
15	E	3129	3030	6.61
15	E	3129	3030	6.61
16	E	3039	2943	33.07
16	E	3039	2943	33.07
17	E	1514	1466	11.56
17	E	1514	1466	11.56
18	E	1502	1455	1.41
18	E	1502	1455	1.42
19	E	1419	1374	10.35
19	E	1419	1374	10.34
20	E	1241	1201	9.66
20	E	1241	1201	9.66
21	E	1059	1026	0.18
21	E	1059	1026	0.18
22	E	944	914	1.72
22	E	944	914	1.72
23	E	566	549	0.71
23	E	566	549	0.71
24	E	348	337	0.01
24	E	348	337	0.01
25	E	262	253	0.10
25	E	262	253	0.10
26	E	182	176	2.61
26	E	182	176	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.229
C2	0.000	0.000	1.272
C3	0.000	1.484	-0.729
C4	1.285	-0.742	-0.729
C5	-1.285	-0.742	-0.729
N6	0.000	0.000	2.463
H7	0.000	1.495	-1.833
H8	1.294	-0.747	-1.833
H9	-1.294	-0.747	-1.833
H10	-0.894	2.022	-0.373
H11	0.894	2.022	-0.373
H12	2.198	-0.237	-0.373
H13	1.304	-1.785	-0.373
H14	-1.304	-1.785	-0.373
H15	-2.198	-0.237	-0.373

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5014	1.5655	1.5655	1.5655	2.6926	2.1921	2.1921	2.1921	2.2155	2.2155	2.2155	2.2155	2.2155	2.2155
C2	1.5014		2.4912	2.4912	2.4912	1.1912	3.4460	3.4460	3.4460	2.7560	2.7560	2.7560	2.7560	2.7560	2.7560
C3	1.5655	2.4912		2.5696	2.5696	3.5204	1.1037	2.8055	2.8055	1.1025	1.1025	2.8138	3.5372	3.5372	2.8138
C4	1.5655	2.4912	2.5696		2.5696	3.5204	2.8055	1.1037	2.8055	3.5372	2.8138	1.1025	1.1025	2.8138	3.5372
C5	1.5655	2.4912	2.5696	2.5696		3.5204	2.8055	2.8055	1.1037	2.8138	3.5372	3.5372	2.8138	1.1025	1.1025
N6	2.6926	1.1912	3.5204	3.5204	3.5204		4.5487	4.5487	4.5487	3.5965	3.5965	3.5965	3.5965	3.5965	3.5965
H7	2.1921	3.4460	1.1037	2.8055	2.8055	4.5487		2.5889	2.5889	1.7907	1.7907	3.1558	3.8194	3.8194	3.1558
H8	2.1921	3.4460	2.8055	1.1037	2.8055	4.5487	2.5889		2.5889	3.8194	3.1558	1.7907	1.7907	3.1558	3.8194
H9	2.1921	3.4460	2.8055	2.8055	1.1037	4.5487	2.5889	2.5889		3.1558	3.8194	3.8194	3.1558	1.7907	1.7907
H10	2.2155	2.7560	1.1025	3.5372	2.8138	3.5965	1.7907	3.8194	3.1558		1.7879	3.8291	4.3961	3.8291	2.6082
H11	2.2155	2.7560	1.1025	2.8138	3.5372	3.5965	1.7907	3.1558	3.8194	1.7879		2.6082	3.8291	4.3961	3.8291
H12	2.2155	2.7560	2.8138	1.1025	3.5372	3.5965	3.1558	1.7907	3.8194	3.8291	2.6082		1.7879	3.8291	4.3961
H13	2.2155	2.7560	3.5372	1.1025	2.8138	3.5965	3.8194	1.7907	3.1558	4.3961	3.8291	1.7879		2.6082	3.8291
H14	2.2155	2.7560	3.5372	2.8138	1.1025	3.5965	3.8194	3.1558	1.7907	3.8291	4.3961	3.8291	2.6082		1.7879
H15	2.2155	2.7560	2.8138	3.5372	1.1025	3.5965	3.1558	3.8194	1.7907	2.6082	3.8291	4.3961	3.8291	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.199
C1	C3	H10	111.086	C1	C3	H11	111.086
C1	C4	H8	109.200	C1	C4	H12	111.086
C1	C4	H13	111.086	C1	C5	H9	109.200
C1	C5	H14	111.086	C1	C5	H15	111.086
C2	C1	C3	108.621	C2	C1	C4	108.621
C2	C1	C5	108.621	C3	C1	C4	110.308
C3	C1	C5	110.308	C4	C1	C5	110.308
H7	C3	H10	108.520	H7	C3	H11	108.520
H8	C4	H12	108.520	H8	C4	H13	108.520
H9	C5	H14	108.520	H9	C5	H15	108.520
H10	C3	H11	108.357	H12	C4	H13	108.357
H14	C5	H15	108.357

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

using model chemistry: B3LYP/CEP-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	0.303
2	C	-0.702
3	C	-0.499
4	C	-0.499
5	C	-0.499
6	N	0.389
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.172
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172

<r²>	142.035
(<r²>)^1/2	11.918

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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