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	hartrees
Energy at 0K	-249.115964
Energy at 298.15K	-249.125811
Nuclear repulsion energy	228.431149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	2942	68.56
2	A₁	3172	2882	16.66
3	A₁	2571	2336	21.66
4	A₁	1637	1488	10.39
5	A₁	1562	1419	1.45
6	A₁	1375	1250	21.50
7	A₁	936	850	0.19
8	A₁	721	655	3.50
9	A₁	402	365	0.77
10	A₂	3235	2940	0.00
11	A₂	1597	1451	0.00
12	A₂	1053	956	0.00
13	A₂	231	210	0.00
14	E	3242	2945	43.21
14	E	3242	2945	43.21
15	E	3229	2934	2.81
15	E	3229	2934	2.81
16	E	3164	2875	21.12
16	E	3164	2875	21.12
17	E	1620	1472	7.75
17	E	1620	1472	7.75
18	E	1606	1459	0.21
18	E	1606	1459	0.21
19	E	1530	1390	4.45
19	E	1530	1390	4.45
20	E	1344	1221	3.90
20	E	1344	1221	3.90
21	E	1145	1040	0.12
21	E	1145	1040	0.12
22	E	1013	920	0.85
22	E	1013	920	0.85
23	E	642	583	0.24
23	E	642	583	0.24
24	E	383	348	0.57
24	E	383	348	0.57
25	E	295	268	0.13
25	E	295	268	0.13
26	E	208	189	5.61
26	E	208	189	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.201
C3	0.000	1.457	-0.766
C4	1.262	-0.728	-0.766
C5	-1.262	-0.728	-0.766
N6	0.000	0.000	2.328
H7	0.000	1.477	-1.849
H8	1.279	-0.738	-1.849
H9	-1.279	-0.738	-1.849
H10	-0.877	1.984	-0.414
H11	0.877	1.984	-0.414
H12	2.157	-0.232	-0.414
H13	1.280	-1.752	-0.414
H14	-1.280	-1.752	-0.414
H15	-2.157	-0.232	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4818	1.5353	1.5353	1.5353	2.6090	2.1539	2.1539	2.1539	2.1735	2.1735	2.1735	2.1735	2.1735	2.1735
C2	1.4818		2.4474	2.4474	2.4474	1.1272	3.3886	3.3886	3.3886	2.7044	2.7044	2.7044	2.7044	2.7044	2.7044
C3	1.5353	2.4474		2.5231	2.5231	3.4197	1.0834	2.7617	2.7617	1.0824	1.0824	2.7622	3.4722	3.4722	2.7622
C4	1.5353	2.4474	2.5231		2.5231	3.4197	2.7617	1.0834	2.7617	3.4722	2.7622	1.0824	1.0824	2.7622	3.4722
C5	1.5353	2.4474	2.5231	2.5231		3.4197	2.7617	2.7617	1.0834	2.7622	3.4722	3.4722	2.7622	1.0824	1.0824
N6	2.6090	1.1272	3.4197	3.4197	3.4197		4.4304	4.4304	4.4304	3.4964	3.4964	3.4964	3.4964	3.4964	3.4964
H7	2.1539	3.3886	1.0834	2.7617	2.7617	4.4304		2.5575	2.5575	1.7570	1.7570	3.1037	3.7577	3.7577	3.1037
H8	2.1539	3.3886	2.7617	1.0834	2.7617	4.4304	2.5575		2.5575	3.7577	3.1037	1.7570	1.7570	3.1037	3.7577
H9	2.1539	3.3886	2.7617	2.7617	1.0834	4.4304	2.5575	2.5575		3.1037	3.7577	3.7577	3.1037	1.7570	1.7570
H10	2.1735	2.7044	1.0824	3.4722	2.7622	3.4964	1.7570	3.7577	3.1037		1.7544	3.7576	4.3140	3.7576	2.5595
H11	2.1735	2.7044	1.0824	2.7622	3.4722	3.4964	1.7570	3.1037	3.7577	1.7544		2.5595	3.7576	4.3140	3.7576
H12	2.1735	2.7044	2.7622	1.0824	3.4722	3.4964	3.1037	1.7570	3.7577	3.7576	2.5595		1.7544	3.7576	4.3140
H13	2.1735	2.7044	3.4722	1.0824	2.7622	3.4964	3.7577	1.7570	3.1037	4.3140	3.7576	1.7544		2.5595	3.7576
H14	2.1735	2.7044	3.4722	2.7622	1.0824	3.4964	3.7577	3.1037	1.7570	3.7576	4.3140	3.7576	2.5595		1.7544
H15	2.1735	2.7044	2.7622	3.4722	1.0824	3.4964	3.1037	3.7577	1.7570	2.5595	3.7576	4.3140	3.7576	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.460
C1	C3	H10	111.082	C1	C3	H11	111.082
C1	C4	H8	109.460	C1	C4	H12	111.082
C1	C4	H13	111.082	C1	C5	H9	109.460
C1	C5	H14	111.082	C1	C5	H15	111.082
C2	C1	C3	108.410	C2	C1	C4	108.410
C2	C1	C5	108.410	C3	C1	C4	110.511
C3	C1	C5	110.511	C4	C1	C5	110.511
H7	C3	H10	108.430	H7	C3	H11	108.430
H8	C4	H12	108.430	H8	C4	H13	108.430
H9	C5	H14	108.430	H9	C5	H15	108.430
H10	C3	H11	108.277	H12	C4	H13	108.277
H14	C5	H15	108.277

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.359
2	C	1.390
3	C	-0.314
4	C	-0.314
5	C	-0.314
6	N	-1.337
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.140
15	H	0.140

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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