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	hartrees
Energy at 0K	-250.704722
Energy at 298.15K	-250.714063
HF Energy	-250.704722
Nuclear repulsion energy	227.935927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3006	39.66
2	A₁	3063	2930	14.18
3	A₁	2380	2277	13.73
4	A₁	1528	1461	12.25
5	A₁	1441	1378	3.15
6	A₁	1280	1225	16.91
7	A₁	890	852	0.69
8	A₁	700	669	1.30
9	A₁	378	362	0.57
10	A₂	3144	3008	0.00
11	A₂	1474	1410	0.00
12	A₂	985	942	0.00
13	A₂	175	167	0.00
14	E	3148	3011	25.42
14	E	3148	3011	25.55
15	E	3138	3002	3.11
15	E	3138	3002	3.14
16	E	3059	2927	16.63
16	E	3059	2927	16.57
17	E	1500	1435	9.77
17	E	1500	1435	9.78
18	E	1491	1427	0.12
18	E	1491	1427	0.13
19	E	1410	1348	8.45
19	E	1410	1348	8.43
20	E	1247	1193	4.88
20	E	1247	1193	4.87
21	E	1057	1012	0.09
21	E	1057	1012	0.10
22	E	953	912	1.13
22	E	953	912	1.14
23	E	593	567	0.03
23	E	593	567	0.04
24	E	365	349	0.33
24	E	365	349	0.33
25	E	252	241	0.38
25	E	252	241	0.38
26	E	181	173	3.98
26	E	181	173	3.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.190
C3	0.000	1.461	-0.766
C4	1.265	-0.731	-0.766
C5	-1.265	-0.731	-0.766
N6	0.000	0.000	2.338
H7	0.000	1.472	-1.855
H8	1.275	-0.736	-1.855
H9	-1.275	-0.736	-1.855
H10	-0.883	1.991	-0.412
H11	0.883	1.991	-0.412
H12	2.166	-0.231	-0.412
H13	1.283	-1.760	-0.412
H14	-1.283	-1.760	-0.412
H15	-2.166	-0.231	-0.412

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4699	1.5401	1.5401	1.5401	2.6172	2.1565	2.1565	2.1565	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822
C2	1.4699		2.4420	2.4420	2.4420	1.1474	3.3829	3.3829	3.3829	2.7041	2.7041	2.7041	2.7041	2.7041	2.7041
C3	1.5401	2.4420		2.5309	2.5309	3.4308	1.0893	2.7639	2.7639	1.0891	1.0891	2.7713	3.4856	3.4856	2.7713
C4	1.5401	2.4420	2.5309		2.5309	3.4308	2.7639	1.0893	2.7639	3.4856	2.7713	1.0891	1.0891	2.7713	3.4856
C5	1.5401	2.4420	2.5309	2.5309		3.4308	2.7639	2.7639	1.0893	2.7713	3.4856	3.4856	2.7713	1.0891	1.0891
N6	2.6172	1.1474	3.4308	3.4308	3.4308		4.4441	4.4441	4.4441	3.5079	3.5079	3.5079	3.5079	3.5079	3.5079
H7	2.1565	3.3829	1.0893	2.7639	2.7639	4.4441		2.5495	2.5495	1.7701	1.7701	3.1105	3.7653	3.7653	3.1105
H8	2.1565	3.3829	2.7639	1.0893	2.7639	4.4441	2.5495		2.5495	3.7653	3.1105	1.7701	1.7701	3.1105	3.7653
H9	2.1565	3.3829	2.7639	2.7639	1.0893	4.4441	2.5495	2.5495		3.1105	3.7653	3.7653	3.1105	1.7701	1.7701
H10	2.1822	2.7041	1.0891	3.4856	2.7713	3.5079	1.7701	3.7653	3.1105		1.7660	3.7728	4.3319	3.7728	2.5659
H11	2.1822	2.7041	1.0891	2.7713	3.4856	3.5079	1.7701	3.1105	3.7653	1.7660		2.5659	3.7728	4.3319	3.7728
H12	2.1822	2.7041	2.7713	1.0891	3.4856	3.5079	3.1105	1.7701	3.7653	3.7728	2.5659		1.7660	3.7728	4.3319
H13	2.1822	2.7041	3.4856	1.0891	2.7713	3.5079	3.7653	1.7701	3.1105	4.3319	3.7728	1.7660		2.5659	3.7728
H14	2.1822	2.7041	3.4856	2.7713	1.0891	3.5079	3.7653	3.1105	1.7701	3.7728	4.3319	3.7728	2.5659		1.7660
H15	2.1822	2.7041	2.7713	3.4856	1.0891	3.5079	3.1105	3.7653	1.7701	2.5659	3.7728	4.3319	3.7728	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.992
C1	C3	H10	111.031	C1	C3	H11	111.031
C1	C4	H8	108.992	C1	C4	H12	111.031
C1	C4	H13	111.031	C1	C5	H9	108.992
C1	C5	H14	111.031	C1	C5	H15	111.031
C2	C1	C3	108.426	C2	C1	C4	108.426
C2	C1	C5	108.426	C3	C1	C4	110.496
C3	C1	C5	110.496	C4	C1	C5	110.496
H7	C3	H10	108.693	H7	C3	H11	108.693
H8	C4	H12	108.693	H8	C4	H13	108.693
H9	C5	H14	108.693	H9	C5	H15	108.693
H10	C3	H11	108.341	H12	C4	H13	108.341
H14	C5	H15	108.341

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.112
2	C	0.588
3	C	-1.094
4	C	-1.094
5	C	-1.094
6	N	-0.891
7	H	0.306
8	H	0.306
9	H	0.306
10	H	0.259
11	H	0.259
12	H	0.259
13	H	0.259
14	H	0.259
15	H	0.259

	x	y	z
x	9.049	0.000	0.000
y	0.000	9.049	-0.002
z	0.000	-0.002	10.883

<r²>	167.437
(<r²>)^1/2	12.940

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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