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	hartrees
Energy at 0K	-250.574124
Energy at 298.15K	-250.583440
HF Energy	-250.574124
Nuclear repulsion energy	227.292614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	2996	32.93
2	A₁	3082	2918	12.32
3	A₁	2417	2289	9.71
4	A₁	1546	1464	12.00
5	A₁	1457	1380	2.36
6	A₁	1297	1229	15.09
7	A₁	908	860	0.60
8	A₁	707	669	1.77
9	A₁	378	358	0.65
10	A₁	186	176	0.00
11	A₂	3170	3002	0.00
12	A₂	1504	1424	0.00
13	A₂	977	925	0.01
14	E	3172	3003	20.08
14	E	3172	3003	20.11
15	E	3160	2992	3.43
15	E	3160	2992	3.29
16	E	3078	2915	12.70
16	E	3078	2915	12.70
17	E	1530	1449	7.25
17	E	1530	1449	7.23
18	E	1511	1431	0.67
18	E	1511	1431	0.69
19	E	1424	1349	7.05
19	E	1424	1349	7.19
20	E	1263	1196	3.46
20	E	1263	1196	3.47
21	E	1065	1008	0.00
21	E	1065	1008	0.01
22	E	961	910	1.25
22	E	961	910	1.17
23	E	591	559	0.01
23	E	591	559	0.01
24	E	360	340	0.23
24	E	359	340	0.24
25	E	263	249	0.22
25	E	263	249	0.21
26	E	180	170	3.82
26	E	179	170	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.197
C3	0.000	1.456	-0.770
C4	1.261	-0.728	-0.770
C5	-1.261	-0.728	-0.770
N6	0.000	0.000	2.353
H7	0.000	1.466	-1.865
H8	1.270	-0.733	-1.865
H9	-1.270	-0.733	-1.865
H10	-0.887	1.988	-0.417
H11	0.887	1.988	-0.417
H12	2.166	-0.226	-0.417
H13	1.278	-1.763	-0.417
H14	-1.278	-1.763	-0.417
H15	-2.166	-0.226	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4775	1.5362	1.5362	1.5362	2.6337	2.1588	2.1588	2.1588	2.1817	2.1817	2.1817	2.1817	2.1817	2.1817
C2	1.4775		2.4474	2.4474	2.4474	1.1561	3.3949	3.3949	3.3949	2.7103	2.7103	2.7103	2.7103	2.7103	2.7103
C3	1.5362	2.4474		2.5220	2.5220	3.4460	1.0947	2.7576	2.7576	1.0935	1.0935	2.7646	3.4813	3.4813	2.7646
C4	1.5362	2.4474	2.5220		2.5220	3.4460	2.7576	1.0947	2.7576	3.4813	2.7646	1.0935	1.0935	2.7646	3.4813
C5	1.5362	2.4474	2.5220	2.5220		3.4460	2.7576	2.7576	1.0947	2.7646	3.4813	3.4813	2.7646	1.0935	1.0935
N6	2.6337	1.1561	3.4460	3.4460	3.4460		4.4656	4.4656	4.4656	3.5234	3.5234	3.5234	3.5234	3.5234	3.5234
H7	2.1588	3.3949	1.0947	2.7576	2.7576	4.4656		2.5400	2.5400	1.7766	1.7766	3.1064	3.7627	3.7627	3.1064
H8	2.1588	3.3949	2.7576	1.0947	2.7576	4.4656	2.5400		2.5400	3.7627	3.1064	1.7766	1.7766	3.1064	3.7627
H9	2.1588	3.3949	2.7576	2.7576	1.0947	4.4656	2.5400	2.5400		3.1064	3.7627	3.7627	3.1064	1.7766	1.7766
H10	2.1817	2.7103	1.0935	3.4813	2.7646	3.5234	1.7766	3.7627	3.1064		1.7749	3.7714	4.3314	3.7714	2.5565
H11	2.1817	2.7103	1.0935	2.7646	3.4813	3.5234	1.7766	3.1064	3.7627	1.7749		2.5565	3.7714	4.3314	3.7714
H12	2.1817	2.7103	2.7646	1.0935	3.4813	3.5234	3.1064	1.7766	3.7627	3.7714	2.5565		1.7749	3.7714	4.3314
H13	2.1817	2.7103	3.4813	1.0935	2.7646	3.5234	3.7627	1.7766	3.1064	4.3314	3.7714	1.7749		2.5565	3.7714
H14	2.1817	2.7103	3.4813	2.7646	1.0935	3.5234	3.7627	3.1064	1.7766	3.7714	4.3314	3.7714	2.5565		1.7749
H15	2.1817	2.7103	2.7646	3.4813	1.0935	3.5234	3.1064	3.7627	1.7766	2.5565	3.7714	4.3314	3.7714	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.130
C1	C3	H10	111.006	C1	C3	H11	111.006
C1	C4	H8	109.130	C1	C4	H12	111.005
C1	C4	H13	111.006	C1	C5	H9	109.130
C1	C5	H14	111.006	C1	C5	H15	111.005
C2	C1	C3	108.585	C2	C1	C4	108.585
C2	C1	C5	108.585	C3	C1	C4	110.342
C3	C1	C5	110.342	C4	C1	C5	110.342
H7	C3	H10	108.564	H7	C3	H11	108.564
H8	C4	H12	108.564	H8	C4	H13	108.564
H9	C5	H14	108.564	H9	C5	H15	108.564
H10	C3	H11	108.506	H12	C4	H13	108.506
H14	C5	H15	108.506

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

using model chemistry: M06-2X/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	-0.059
2	C	0.325
3	C	-0.462
4	C	-0.462
5	C	-0.462
6	N	-0.463
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.180
11	H	0.180
12	H	0.180
13	H	0.180
14	H	0.180
15	H	0.180

	x	y	z
x	7.315	0.000	0.000
y	0.000	7.297	0.005
z	0.000	0.005	9.462

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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