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	hartrees
Energy at 0K	-249.295057
Energy at 298.15K	-249.304274
Nuclear repulsion energy	228.105046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3034	12.69
2	A'	3081	3024	18.99
3	A'	3079	3022	3.31
4	A'	2990	2934	9.55
5	A'	2988	2932	8.90
6	A'	2318	2275	10.79
7	A'	1462	1435	15.81
8	A'	1440	1413	8.97
9	A'	1422	1395	1.58
10	A'	1367	1342	5.45
11	A'	1335	1310	17.07
12	A'	1251	1228	15.74
13	A'	1216	1193	3.57
14	A'	1011	992	0.09
15	A'	928	910	2.68
16	A'	890	873	3.88
17	A'	707	694	0.57
18	A'	569	558	0.01
19	A'	361	354	0.68
20	A'	342	335	0.14
21	A'	266	261	0.17
22	A'	174	170	3.27
23	A"	3091	3034	12.91
24	A"	3091	3033	0.30
25	A"	3079	3022	2.76
26	A"	2988	2932	8.88
27	A"	1440	1413	9.21
28	A"	1421	1395	1.11
29	A"	1408	1382	0.00
30	A"	1337	1312	17.09
31	A"	1216	1193	3.74
32	A"	1013	995	0.09
33	A"	931	913	2.68
34	A"	926	909	0.00
35	A"	569	558	0.01
36	A"	346	340	0.14
37	A"	275	270	0.12
38	A"	214	210	0.00
39	A"	175	171	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.000	0.000
C2	-1.182	0.000	0.000
C3	0.766	1.443	0.000
C4	0.766	-0.721	1.249
C5	0.766	-0.721	-1.249
N6	-2.350	0.000	0.000
H7	1.869	1.448	0.000
H8	1.869	-0.726	1.253
H9	1.869	-0.726	-1.253
H10	0.415	1.984	-0.894
H11	0.415	1.984	0.894
H12	0.417	-0.217	2.165
H13	0.415	-1.766	1.271
H14	0.415	-1.766	-1.271
H15	0.417	-0.217	-2.165

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4583	1.5234	1.5234	1.5234	2.6256	2.1534	2.1534	2.1534	2.1802	2.1802	2.1801	2.1800	2.1800	2.1801
C2	1.4583		2.4240	2.4241	2.4241	1.1673	3.3780	3.3781	3.3781	2.6993	2.6993	2.7001	2.6989	2.6989	2.7001
C3	1.5234	2.4240		2.4986	2.4986	3.4331	1.1037	2.7370	2.7370	1.1019	1.1019	2.7501	3.4687	3.4687	2.7501
C4	1.5234	2.4241	2.4986		2.4982	3.4333	2.7361	1.1036	2.7350	3.4688	2.7510	1.1018	1.1019	2.7505	3.4683
C5	1.5234	2.4241	2.4986	2.4982		3.4333	2.7361	2.7350	1.1036	2.7510	3.4688	3.4683	2.7505	1.1019	1.1018
N6	2.6256	1.1673	3.4331	3.4333	3.4333		4.4607	4.4608	4.4608	3.5183	3.5183	3.5195	3.5179	3.5179	3.5195
H7	2.1534	3.3780	1.1037	2.7361	2.7361	4.4607		2.5096	2.5096	1.7886	1.7886	3.0937	3.7500	3.7500	3.0937
H8	2.1534	3.3781	2.7370	1.1036	2.7350	4.4608	2.5096		2.5067	3.7504	3.0962	1.7885	1.7883	3.0937	3.7485
H9	2.1534	3.3781	2.7370	2.7350	1.1036	4.4608	2.5096	2.5067		3.0962	3.7504	3.7485	3.0937	1.7883	1.7885
H10	2.1802	2.6993	1.1019	3.4688	2.7510	3.5183	1.7886	3.7504	3.0962		1.7870	3.7681	4.3295	3.7684	2.5420
H11	2.1802	2.6993	1.1019	2.7510	3.4688	3.5183	1.7886	3.0962	3.7504	1.7870		2.5420	3.7684	4.3295	3.7681
H12	2.1801	2.7001	2.7501	1.1018	3.4683	3.5195	3.0937	1.7885	3.7485	3.7681	2.5420		1.7875	3.7685	4.3293
H13	2.1800	2.6989	3.4687	1.1019	2.7505	3.5179	3.7500	1.7883	3.0937	4.3295	3.7684	1.7875		2.5423	3.7685
H14	2.1800	2.6989	3.4687	2.7505	1.1019	3.5179	3.7500	3.0937	1.7883	3.7684	4.3295	3.7685	2.5423		1.7875
H15	2.1801	2.7001	2.7501	3.4683	1.1018	3.5195	3.0937	3.7485	1.7885	2.5420	3.7681	4.3293	3.7685	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.998	C1	C3	H7	109.059
C1	C3	H10	111.280	C1	C3	H11	111.280
C1	C4	H8	109.063	C1	C4	H12	111.276
C1	C4	H13	111.267	C1	C5	H9	109.063
C1	C5	H14	111.267	C1	C5	H15	111.276
C2	C1	C3	108.749	C2	C1	C4	108.761
C2	C1	C5	108.761	C3	C1	C4	110.185
C3	C1	C5	110.185	C4	C1	C5	110.157
H7	C3	H10	108.383	H7	C3	H11	108.383
H8	C4	H12	108.381	H8	C4	H13	108.354
H9	C5	H14	108.354	H9	C5	H15	108.381
H10	C3	H11	108.369	H12	C4	H13	108.413
H14	C5	H15	108.413

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

using model chemistry: LSDA/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
1	C	-0.061
2	C	0.324
3	C	-0.399
4	C	-0.399
5	C	-0.399
6	N	-0.443
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157

	x	y	z	Total
	3.944	-0.001	0.000	3.944
CHELPG
AIM
ESP

	x	y	z
x	9.917	-0.001	0.000
y	-0.001	7.681	0.000
z	0.000	0.000	7.680

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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