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	hartrees
Energy at 0K	-250.793542
Energy at 298.15K	-250.802967
HF Energy	-250.793542
Nuclear repulsion energy	227.329206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3004	39.93
2	A₁	3039	2940	15.08
3	A₁	2337	2262	13.75
4	A₁	1521	1471	12.11
5	A₁	1436	1389	0.99
6	A₁	1270	1228	15.13
7	A₁	877	848	0.57
8	A₁	687	665	1.15
9	A₁	378	365	0.54
10	A₂	3107	3006	0.00
11	A₂	1479	1431	0.00
12	A₂	977	945	0.00
13	A₂	216	209	0.00
14	E	3110	3009	27.77
14	E	3110	3009	27.77
15	E	3099	2999	2.94
15	E	3099	2999	2.94
16	E	3033	2934	16.08
16	E	3033	2934	16.08
17	E	1502	1454	8.46
17	E	1502	1454	8.46
18	E	1490	1442	0.33
18	E	1490	1442	0.33
19	E	1405	1359	6.18
19	E	1405	1359	6.18
20	E	1228	1188	5.18
20	E	1228	1188	5.18
21	E	1056	1022	0.17
21	E	1056	1022	0.17
22	E	938	908	0.62
22	E	938	908	0.62
23	E	587	568	0.02
23	E	587	568	0.02
24	E	358	346	0.31
24	E	358	346	0.31
25	E	270	261	0.12
25	E	270	261	0.12
26	E	187	181	4.20
26	E	187	181	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.196
C3	0.000	1.461	-0.769
C4	1.265	-0.730	-0.769
C5	-1.265	-0.730	-0.769
N6	0.000	0.000	2.345
H7	0.000	1.477	-1.859
H8	1.279	-0.739	-1.859
H9	-1.279	-0.739	-1.859
H10	-0.883	1.993	-0.417
H11	0.883	1.993	-0.417
H12	2.167	-0.232	-0.417
H13	1.284	-1.761	-0.417
H14	-1.284	-1.761	-0.417
H15	-2.167	-0.232	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4759	1.5403	1.5403	1.5403	2.6250	2.1625	2.1625	2.1625	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839
C2	1.4759		2.4482	2.4482	2.4482	1.1491	3.3936	3.3936	3.3936	2.7113	2.7113	2.7113	2.7113	2.7113	2.7113
C3	1.5403	2.4482		2.5300	2.5300	3.4393	1.0906	2.7683	2.7683	1.0893	1.0893	2.7723	3.4861	3.4861	2.7723
C4	1.5403	2.4482	2.5300		2.5300	3.4393	2.7683	1.0906	2.7683	3.4861	2.7723	1.0893	1.0893	2.7723	3.4861
C5	1.5403	2.4482	2.5300	2.5300		3.4393	2.7683	2.7683	1.0906	2.7723	3.4861	3.4861	2.7723	1.0893	1.0893
N6	2.6250	1.1491	3.4393	3.4393	3.4393		4.4562	4.4562	4.4562	3.5182	3.5182	3.5182	3.5182	3.5182	3.5182
H7	2.1625	3.3936	1.0906	2.7683	2.7683	4.4562		2.5589	2.5589	1.7680	1.7680	3.1143	3.7706	3.7706	3.1143
H8	2.1625	3.3936	2.7683	1.0906	2.7683	4.4562	2.5589		2.5589	3.7706	3.1143	1.7680	1.7680	3.1143	3.7706
H9	2.1625	3.3936	2.7683	2.7683	1.0906	4.4562	2.5589	2.5589		3.1143	3.7706	3.7706	3.1143	1.7680	1.7680
H10	2.1839	2.7113	1.0893	3.4861	2.7723	3.5182	1.7680	3.7706	3.1143		1.7659	3.7752	4.3345	3.7752	2.5687
H11	2.1839	2.7113	1.0893	2.7723	3.4861	3.5182	1.7680	3.1143	3.7706	1.7659		2.5687	3.7752	4.3345	3.7752
H12	2.1839	2.7113	2.7723	1.0893	3.4861	3.5182	3.1143	1.7680	3.7706	3.7752	2.5687		1.7659	3.7752	4.3345
H13	2.1839	2.7113	3.4861	1.0893	2.7723	3.5182	3.7706	1.7680	3.1143	4.3345	3.7752	1.7659		2.5687	3.7752
H14	2.1839	2.7113	3.4861	2.7723	1.0893	3.5182	3.7706	3.1143	1.7680	3.7752	4.3345	3.7752	2.5687		1.7659
H15	2.1839	2.7113	2.7723	3.4861	1.0893	3.5182	3.1143	3.7706	1.7680	2.5687	3.7752	4.3345	3.7752	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.376
C1	C3	H10	111.140	C1	C3	H11	111.140
C1	C4	H8	109.376	C1	C4	H12	111.140
C1	C4	H13	111.140	C1	C5	H9	109.376
C1	C5	H14	111.140	C1	C5	H15	111.140
C2	C1	C3	108.501	C2	C1	C4	108.501
C2	C1	C5	108.501	C3	C1	C4	110.424
C3	C1	C5	110.424	C4	C1	C5	110.424
H7	C3	H10	108.401	H7	C3	H11	108.401
H8	C4	H12	108.401	H8	C4	H13	108.401
H9	C5	H14	108.401	H9	C5	H15	108.401
H10	C3	H11	108.300	H12	C4	H13	108.300
H14	C5	H15	108.300

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

using model chemistry: B3LYPultrafine/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	1.448
2	C	0.459
3	C	-0.925
4	C	-0.925
5	C	-0.925
6	N	-0.802
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185

<r²>	168.604
(<r²>)^1/2	12.985

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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