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	hartrees
Energy at 0K	-249.382496
Energy at 298.15K	-249.391705
Nuclear repulsion energy	229.145711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3030	11.71
2	A'	3055	3021	16.40
3	A'	3052	3019	2.94
4	A'	2970	2938	9.58
5	A'	2968	2936	9.17
6	A'	2307	2281	13.52
7	A'	1442	1426	17.28
8	A'	1419	1403	10.40
9	A'	1402	1387	1.54
10	A'	1353	1338	5.79
11	A'	1321	1306	20.19
12	A'	1243	1230	13.32
13	A'	1209	1195	3.48
14	A'	1006	995	0.03
15	A'	924	914	2.27
16	A'	884	875	3.45
17	A'	706	699	0.40
18	A'	572	566	0.02
19	A'	359	355	0.60
20	A'	339	335	0.16
21	A'	256	253	0.16
22	A'	173	172	3.35
23	A"	3064	3031	11.80
24	A"	3063	3029	0.41
25	A"	3052	3019	2.37
26	A"	2968	2936	9.14
27	A"	1419	1404	10.68
28	A"	1402	1386	0.96
29	A"	1389	1373	0.00
30	A"	1322	1308	20.21
31	A"	1209	1196	3.70
32	A"	1009	998	0.03
33	A"	927	917	2.25
34	A"	923	912	0.00
35	A"	572	566	0.02
36	A"	344	340	0.17
37	A"	266	263	0.10
38	A"	206	204	0.01
39	A"	175	173	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.000	0.000
C2	-1.178	0.000	0.000
C3	0.762	1.437	0.000
C4	0.762	-0.719	1.245
C5	0.762	-0.719	-1.245
N6	-2.334	0.001	0.000
H7	1.862	1.442	0.000
H8	1.862	-0.723	1.248
H9	1.862	-0.723	-1.248
H10	0.411	1.976	-0.891
H11	0.411	1.976	0.891
H12	0.413	-0.216	2.157
H13	0.410	-1.760	1.266
H14	0.410	-1.760	-1.266
H15	0.413	-0.216	-2.157

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4515	1.5181	1.5181	1.5181	2.6074	2.1457	2.1457	2.1457	2.1721	2.1721	2.1720	2.1719	2.1719	2.1720
C2	1.4515		2.4143	2.4145	2.4145	1.1559	3.3649	3.3651	3.3651	2.6878	2.6878	2.6888	2.6875	2.6875	2.6888
C3	1.5181	2.4143		2.4898	2.4898	3.4130	1.1004	2.7267	2.7267	1.0986	1.0986	2.7399	3.4564	3.4564	2.7399
C4	1.5181	2.4145	2.4898		2.4893	3.4134	2.7259	1.1004	2.7246	3.4565	2.7408	1.0986	1.0986	2.7401	3.4561
C5	1.5181	2.4145	2.4898	2.4893		3.4134	2.7259	2.7246	1.1004	2.7408	3.4565	3.4561	2.7401	1.0986	1.0986
N6	2.6074	1.1559	3.4130	3.4134	3.4134		4.4369	4.4372	4.4372	3.4976	3.4976	3.4990	3.4974	3.4974	3.4990
H7	2.1457	3.3649	1.1004	2.7259	2.7259	4.4369		2.4990	2.4990	1.7845	1.7845	3.0825	3.7365	3.7365	3.0825
H8	2.1457	3.3651	2.7267	1.1004	2.7246	4.4372	2.4990		2.4957	3.7370	3.0851	1.7844	1.7840	3.0822	3.7349
H9	2.1457	3.3651	2.7267	2.7246	1.1004	4.4372	2.4990	2.4957		3.0851	3.7370	3.7349	3.0822	1.7840	1.7844
H10	2.1721	2.6878	1.0986	3.4565	2.7408	3.4976	1.7845	3.7370	3.0851		1.7820	3.7542	4.3137	3.7546	2.5313
H11	2.1721	2.6878	1.0986	2.7408	3.4565	3.4976	1.7845	3.0851	3.7370	1.7820		2.5313	3.7546	4.3137	3.7542
H12	2.1720	2.6888	2.7399	1.0986	3.4561	3.4990	3.0825	1.7844	3.7349	3.7542	2.5313		1.7825	3.7545	4.3135
H13	2.1719	2.6875	3.4564	1.0986	2.7401	3.4974	3.7365	1.7840	3.0822	4.3137	3.7546	1.7825		2.5313	3.7545
H14	2.1719	2.6875	3.4564	2.7401	1.0986	3.4974	3.7365	3.0822	1.7840	3.7546	4.3137	3.7545	2.5313		1.7825
H15	2.1720	2.6888	2.7399	3.4561	1.0986	3.4990	3.0825	3.7349	1.7844	2.5313	3.7542	4.3135	3.7545	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.998	C1	C3	H7	109.015
C1	C3	H10	111.201	C1	C3	H11	111.201
C1	C4	H8	109.018	C1	C4	H12	111.199
C1	C4	H13	111.185	C1	C5	H9	109.018
C1	C5	H14	111.185	C1	C5	H15	111.199
C2	C1	C3	108.756	C2	C1	C4	108.775
C2	C1	C5	108.775	C3	C1	C4	110.176
C3	C1	C5	110.176	C4	C1	C5	110.142
H7	C3	H10	108.481	H7	C3	H11	108.481
H8	C4	H12	108.478	H8	C4	H13	108.446
H9	C5	H14	108.446	H9	C5	H15	108.478
H10	C3	H11	108.386	H12	C4	H13	108.437
H14	C5	H15	108.437

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

using model chemistry: LSDA/cc-pVTZ

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	-0.081
2	C	-0.070
3	C	-0.312
4	C	-0.312
5	C	-0.312
6	N	-0.054
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131

	x	y	z	Total
	4.049	-0.001	0.000	4.049
CHELPG
AIM
ESP

	x	y	z
x	10.842	-0.001	0.000
y	-0.001	8.929	0.000
z	0.000	0.000	8.928

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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