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	hartrees
Energy at 0K	-250.620389
Energy at 298.15K	-250.629659
HF Energy	-250.620389
Nuclear repulsion energy	226.756526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3022	48.03
2	A₁	2987	2948	17.95
3	A₁	2262	2232	12.50
4	A₁	1494	1474	11.44
5	A₁	1404	1385	0.51
6	A₁	1240	1224	12.85
7	A₁	863	851	1.13
8	A₁	676	668	0.78
9	A₁	372	367	0.47
10	A₂	3063	3024	0.00
11	A₂	1449	1430	0.00
12	A₂	953	940	0.00
13	A₂	206	203	0.00
14	E	3067	3027	33.66
14	E	3067	3027	33.65
15	E	3056	3016	3.64
15	E	3056	3016	3.64
16	E	2981	2942	21.29
16	E	2981	2942	21.28
17	E	1473	1454	8.19
17	E	1473	1454	8.20
18	E	1460	1441	0.24
18	E	1460	1441	0.24
19	E	1370	1352	4.82
19	E	1370	1352	4.82
20	E	1196	1181	5.45
20	E	1196	1181	5.44
21	E	1031	1017	0.20
21	E	1031	1017	0.20
22	E	916	904	0.49
22	E	916	904	0.49
23	E	573	566	0.00
23	E	573	566	0.00
24	E	352	348	0.25
24	E	352	348	0.25
25	E	265	261	0.11
25	E	265	261	0.11
26	E	178	176	3.77
26	E	178	176	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
C2	0.000	0.000	1.194
C3	0.000	1.464	-0.771
C4	1.268	-0.732	-0.771
C5	-1.268	-0.732	-0.771
N6	0.000	0.000	2.354
H7	0.000	1.475	-1.865
H8	1.277	-0.737	-1.865
H9	-1.277	-0.737	-1.865
H10	-0.887	1.996	-0.417
H11	0.887	1.996	-0.417
H12	2.172	-0.230	-0.417
H13	1.285	-1.766	-0.417
H14	-1.285	-1.766	-0.417
H15	-2.172	-0.230	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4710	1.5449	1.5449	1.5449	2.6307	2.1672	2.1672	2.1672	2.1887	2.1887	2.1887	2.1887	2.1887	2.1887
C2	1.4710		2.4501	2.4501	2.4501	1.1597	3.3960	3.3960	3.3960	2.7139	2.7139	2.7139	2.7139	2.7139	2.7139
C3	1.5449	2.4501		2.5356	2.5356	3.4504	1.0945	2.7703	2.7703	1.0933	1.0933	2.7770	3.4944	3.4944	2.7770
C4	1.5449	2.4501	2.5356		2.5356	3.4504	2.7703	1.0945	2.7703	3.4944	2.7770	1.0933	1.0933	2.7770	3.4944
C5	1.5449	2.4501	2.5356	2.5356		3.4504	2.7703	2.7703	1.0945	2.7770	3.4944	3.4944	2.7770	1.0933	1.0933
N6	2.6307	1.1597	3.4504	3.4504	3.4504		4.4692	4.4692	4.4692	3.5279	3.5279	3.5279	3.5279	3.5279	3.5279
H7	2.1672	3.3960	1.0945	2.7703	2.7703	4.4692		2.5542	2.5542	1.7767	1.7767	3.1179	3.7753	3.7753	3.1179
H8	2.1672	3.3960	2.7703	1.0945	2.7703	4.4692	2.5542		2.5542	3.7753	3.1179	1.7767	1.7767	3.1179	3.7753
H9	2.1672	3.3960	2.7703	2.7703	1.0945	4.4692	2.5542	2.5542		3.1179	3.7753	3.7753	3.1179	1.7767	1.7767
H10	2.1887	2.7139	1.0933	3.4944	2.7770	3.5279	1.7767	3.7753	3.1179		1.7741	3.7832	4.3442	3.7832	2.5701
H11	2.1887	2.7139	1.0933	2.7770	3.4944	3.5279	1.7767	3.1179	3.7753	1.7741		2.5701	3.7832	4.3442	3.7832
H12	2.1887	2.7139	2.7770	1.0933	3.4944	3.5279	3.1179	1.7767	3.7753	3.7832	2.5701		1.7741	3.7832	4.3442
H13	2.1887	2.7139	3.4944	1.0933	2.7770	3.5279	3.7753	1.7767	3.1179	4.3442	3.7832	1.7741		2.5701	3.7832
H14	2.1887	2.7139	3.4944	2.7770	1.0933	3.5279	3.7753	3.1179	1.7767	3.7832	4.3442	3.7832	2.5701		1.7741
H15	2.1887	2.7139	2.7770	3.4944	1.0933	3.5279	3.1179	3.7753	1.7767	2.5701	3.7832	4.3442	3.7832	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.065
C1	C3	H10	111.023	C1	C3	H11	111.023
C1	C4	H8	109.065	C1	C4	H12	111.023
C1	C4	H13	111.023	C1	C5	H9	109.065
C1	C5	H14	111.023	C1	C5	H15	111.023
C2	C1	C3	108.447	C2	C1	C4	108.448
C2	C1	C5	108.448	C3	C1	C4	110.475
C3	C1	C5	110.475	C4	C1	C5	110.475
H7	C3	H10	108.658	H7	C3	H11	108.658
H8	C4	H12	108.658	H8	C4	H13	108.658
H9	C5	H14	108.658	H9	C5	H15	108.658
H10	C3	H11	108.353	H12	C4	H13	108.353
H14	C5	H15	108.353

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

using model chemistry: B97D3/6-311+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	-0.314
2	C	1.034
3	C	-0.234
4	C	-0.234
5	C	-0.234
6	N	-1.179
7	H	0.125
8	H	0.125
9	H	0.125
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
x	9.402	0.000	0.000
y	0.000	9.403	-0.000
z	0.000	-0.000	11.422

<r²>	169.096
(<r²>)^1/2	13.004

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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