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	hartrees
Energy at 0K	-248.922140
Energy at 298.15K	-248.932030
Nuclear repulsion energy	227.435611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	2963	68.10
2	A₁	3204	2893	15.64
3	A₁	2535	2289	17.48
4	A₁	1673	1510	15.49
5	A₁	1601	1445	3.00
6	A₁	1402	1266	28.19
7	A₁	950	857	0.31
8	A₁	727	657	4.61
9	A₁	417	377	1.35
10	A₂	3279	2960	0.00
11	A₂	1637	1478	0.00
12	A₂	1087	982	0.00
13	A₂	239	216	0.00
14	E	3284	2965	41.70
14	E	3284	2965	41.70
15	E	3273	2955	3.51
15	E	3273	2955	3.51
16	E	3197	2886	25.01
16	E	3197	2886	25.01
17	E	1658	1497	9.94
17	E	1658	1497	9.94
18	E	1645	1486	0.56
18	E	1645	1486	0.56
19	E	1570	1418	8.12
19	E	1570	1418	8.12
20	E	1362	1230	5.98
20	E	1362	1230	5.98
21	E	1173	1059	0.19
21	E	1173	1059	0.19
22	E	1025	926	0.91
22	E	1025	926	0.91
23	E	645	582	0.18
23	E	645	582	0.18
24	E	391	353	0.17
24	E	391	353	0.17
25	E	296	267	0.21
25	E	296	267	0.21
26	E	208	187	4.07
26	E	208	187	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.276
C2	0.000	0.000	1.201
C3	0.000	1.461	-0.772
C4	1.265	-0.730	-0.772
C5	-1.265	-0.730	-0.772
N6	0.000	0.000	2.349
H7	0.000	1.474	-1.855
H8	1.277	-0.737	-1.855
H9	-1.277	-0.737	-1.855
H10	-0.878	1.990	-0.423
H11	0.878	1.990	-0.423
H12	2.162	-0.235	-0.423
H13	1.284	-1.755	-0.423
H14	-1.284	-1.755	-0.423
H15	-2.162	-0.235	-0.423

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4773	1.5425	1.5425	1.5425	2.6248	2.1604	2.1604	2.1604	2.1801	2.1801	2.1801	2.1801	2.1801	2.1801
C2	1.4773		2.4547	2.4547	2.4547	1.1475	3.3934	3.3934	3.3934	2.7147	2.7147	2.7147	2.7147	2.7147	2.7147
C3	1.5425	2.4547		2.5302	2.5302	3.4452	1.0837	2.7633	2.7633	1.0828	1.0828	2.7698	3.4807	3.4807	2.7698
C4	1.5425	2.4547	2.5302		2.5302	3.4452	2.7633	1.0837	2.7633	3.4807	2.7698	1.0828	1.0828	2.7698	3.4807
C5	1.5425	2.4547	2.5302	2.5302		3.4452	2.7633	2.7633	1.0837	2.7698	3.4807	3.4807	2.7698	1.0828	1.0828
N6	2.6248	1.1475	3.4452	3.4452	3.4452		4.4549	4.4549	4.4549	3.5234	3.5234	3.5234	3.5234	3.5234	3.5234
H7	2.1604	3.3934	1.0837	2.7633	2.7633	4.4549		2.5538	2.5538	1.7571	1.7571	3.1061	3.7593	3.7593	3.1061
H8	2.1604	3.3934	2.7633	1.0837	2.7633	4.4549	2.5538		2.5538	3.7593	3.1061	1.7571	1.7571	3.1061	3.7593
H9	2.1604	3.3934	2.7633	2.7633	1.0837	4.4549	2.5538	2.5538		3.1061	3.7593	3.7593	3.1061	1.7571	1.7571
H10	2.1801	2.7147	1.0828	3.4807	2.7698	3.5234	1.7571	3.7593	3.1061		1.7561	3.7674	4.3249	3.7674	2.5688
H11	2.1801	2.7147	1.0828	2.7698	3.4807	3.5234	1.7571	3.1061	3.7593	1.7561		2.5688	3.7674	4.3249	3.7674
H12	2.1801	2.7147	2.7698	1.0828	3.4807	3.5234	3.1061	1.7571	3.7593	3.7674	2.5688		1.7561	3.7674	4.3249
H13	2.1801	2.7147	3.4807	1.0828	2.7698	3.5234	3.7593	1.7571	3.1061	4.3249	3.7674	1.7561		2.5688	3.7674
H14	2.1801	2.7147	3.4807	2.7698	1.0828	3.5234	3.7593	3.1061	1.7571	3.7674	4.3249	3.7674	2.5688		1.7561
H15	2.1801	2.7147	2.7698	3.4807	1.0828	3.5234	3.1061	3.7593	1.7571	2.5688	3.7674	4.3249	3.7674	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.455
C1	C3	H10	111.074	C1	C3	H11	111.074
C1	C4	H8	109.455	C1	C4	H12	111.074
C1	C4	H13	111.074	C1	C5	H9	109.455
C1	C5	H14	111.074	C1	C5	H15	111.074
C2	C1	C3	108.733	C2	C1	C4	108.733
C2	C1	C5	108.733	C3	C1	C4	110.199
C3	C1	C5	110.199	C4	C1	C5	110.199
H7	C3	H10	108.393	H7	C3	H11	108.393
H8	C4	H12	108.393	H8	C4	H13	108.393
H9	C5	H14	108.393	H9	C5	H15	108.393
H10	C3	H11	108.370	H12	C4	H13	108.370
H14	C5	H15	108.370

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

using model chemistry: HF/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	CHELPG
1	C	-0.136	0.367
2	C	0.159	0.349
3	C	-0.414	-0.294
4	C	-0.414	-0.268
5	C	-0.414	-0.268
6	N	-0.329	-0.534
7	H	0.166	0.079
8	H	0.166	0.073
9	H	0.166	0.073
10	H	0.175	0.075
11	H	0.175	0.075
12	H	0.175	0.068
13	H	0.175	0.068
14	H	0.175	0.068
15	H	0.175	0.068

	x	y	z	Total
	0.000	0.000	-4.317	4.317
CHELPG	0.000	0.002	-4.291	4.291
AIM
ESP

<r²>	168.833
(<r²>)^1/2	12.994

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

using model chemistry: HF/6-31G

States and conformations

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