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	hartrees
Energy at 0K	-249.344246
Energy at 298.15K	-249.353529
Nuclear repulsion energy	228.770053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3015	16.88
2	A'	3056	3007	24.93
3	A'	3053	3003	3.61
4	A'	2974	2925	11.21
5	A'	2970	2922	11.18
6	A'	2312	2274	11.98
7	A'	1467	1443	22.08
8	A'	1442	1418	13.27
9	A'	1424	1401	1.70
10	A'	1370	1348	8.26
11	A'	1336	1314	24.29
12	A'	1252	1231	15.14
13	A'	1214	1194	3.54
14	A'	1014	997	0.08
15	A'	930	915	2.55
16	A'	891	877	3.59
17	A'	709	698	0.59
18	A'	578	568	0.01
19	A'	366	360	0.65
20	A'	346	340	0.17
21	A'	270	265	0.15
22	A'	179	176	3.34
23	A"	3065	3015	17.41
24	A"	3063	3013	0.17
25	A"	3053	3003	2.94
26	A"	2970	2922	11.15
27	A"	1442	1419	13.61
28	A"	1423	1400	1.04
29	A"	1409	1386	0.00
30	A"	1338	1316	24.30
31	A"	1214	1194	3.78
32	A"	1016	1000	0.07
33	A"	933	918	2.54
34	A"	930	915	0.01
35	A"	578	569	0.01
36	A"	351	346	0.17
37	A"	279	274	0.10
38	A"	212	208	0.01
39	A"	179	176	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.000	0.000
C2	-1.180	0.000	0.000
C3	0.763	1.439	0.000
C4	0.763	-0.720	1.246
C5	0.763	-0.720	-1.246
N6	-2.338	0.000	0.000
H7	1.865	1.447	0.000
H8	1.865	-0.726	1.252
H9	1.865	-0.726	-1.252
H10	0.414	1.982	-0.892
H11	0.414	1.982	0.892
H12	0.415	-0.218	2.162
H13	0.412	-1.763	1.270
H14	0.412	-1.763	-1.270
H15	0.415	-0.218	-2.162

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4522	1.5203	1.5203	1.5203	2.6101	2.1524	2.1523	2.1523	2.1778	2.1778	2.1776	2.1776	2.1776	2.1776
C2	1.4522		2.4175	2.4177	2.4177	1.1579	3.3716	3.3717	3.3717	2.6946	2.6946	2.6956	2.6942	2.6942	2.6956
C3	1.5203	2.4175		2.4926	2.4926	3.4181	1.1026	2.7331	2.7331	1.1008	1.1008	2.7459	3.4626	3.4626	2.7459
C4	1.5203	2.4177	2.4926		2.4921	3.4183	2.7321	1.1026	2.7307	3.4627	2.7469	1.1008	1.1008	2.7466	3.4623
C5	1.5203	2.4177	2.4926	2.4921		3.4183	2.7321	2.7307	1.1026	2.7469	3.4627	3.4623	2.7466	1.1008	1.1008
N6	2.6101	1.1579	3.4181	3.4183	3.4183		4.4452	4.4454	4.4454	3.5058	3.5058	3.5073	3.5053	3.5053	3.5073
H7	2.1524	3.3716	1.1026	2.7321	2.7321	4.4452		2.5080	2.5080	1.7858	1.7858	3.0902	3.7459	3.7459	3.0902
H8	2.1523	3.3717	2.7331	1.1026	2.7307	4.4454	2.5080		2.5044	3.7463	3.0932	1.7857	1.7854	3.0904	3.7440
H9	2.1523	3.3717	2.7331	2.7307	1.1026	4.4454	2.5080	2.5044		3.0932	3.7463	3.7440	3.0904	1.7854	1.7857
H10	2.1778	2.6946	1.1008	3.4627	2.7469	3.5058	1.7858	3.7463	3.0932		1.7836	3.7634	4.3242	3.7639	2.5399
H11	2.1778	2.6946	1.1008	2.7469	3.4627	3.5058	1.7858	3.0932	3.7463	1.7836		2.5399	3.7639	4.3242	3.7634
H12	2.1776	2.6956	2.7459	1.1008	3.4623	3.5073	3.0902	1.7857	3.7440	3.7634	2.5399		1.7841	3.7642	4.3240
H13	2.1776	2.6942	3.4626	1.1008	2.7466	3.5053	3.7459	1.7854	3.0904	4.3242	3.7639	1.7841		2.5407	3.7642
H14	2.1776	2.6942	3.4626	2.7466	1.1008	3.5053	3.7459	3.0904	1.7854	3.7639	4.3242	3.7642	2.5407		1.7841
H15	2.1776	2.6956	2.7459	3.4623	1.1008	3.5073	3.0902	3.7440	1.7857	2.5399	3.7634	4.3240	3.7642	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.997	C1	C3	H7	109.252
C1	C3	H10	111.363	C1	C3	H11	111.363
C1	C4	H8	109.254	C1	C4	H12	111.358
C1	C4	H13	111.350	C1	C5	H9	109.254
C1	C5	H14	111.350	C1	C5	H15	111.358
C2	C1	C3	108.812	C2	C1	C4	108.828
C2	C1	C5	108.828	C3	C1	C4	110.122
C3	C1	C5	110.122	C4	C1	C5	110.092
H7	C3	H10	108.276	H7	C3	H11	108.276
H8	C4	H12	108.274	H8	C4	H13	108.244
H9	C5	H14	108.244	H9	C5	H15	108.274
H10	C3	H11	108.211	H12	C4	H13	108.260
H14	C5	H15	108.260

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

using model chemistry: LSDA/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	-0.276
2	C	0.165
3	C	-0.666
4	C	-0.666
5	C	-0.666
6	N	-0.216
7	H	0.251
8	H	0.251
9	H	0.251
10	H	0.262
11	H	0.262
12	H	0.262
13	H	0.262
14	H	0.262
15	H	0.262

	x	y	z	Total
	3.967	-0.001	0.000	3.967
CHELPG
AIM
ESP

	x	y	z
x	10.297	-0.001	0.000
y	-0.001	8.311	0.000
z	0.000	0.000	8.310

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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