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	hartrees
Energy at 0K	-247.615313
Energy at 298.15K	-247.624201
Nuclear repulsion energy	222.474085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3489	3113	0.94
2	A₁	3317	2960	0.42
3	A₁	2375	2120	12.09
4	A₁	1686	1505	7.35
5	A₁	1582	1412	0.05
6	A₁	1365	1218	30.50
7	A₁	932	832	0.60
8	A₁	709	633	1.04
9	A₁	379	338	0.63
10	A₂	3489	3114	0.00
11	A₂	1668	1488	0.00
12	A₂	1058	944	0.00
13	A₂	205	183	0.00
14	E	3492	3116	0.47
14	E	3492	3116	0.47
15	E	3487	3112	0.16
15	E	3487	3112	0.16
16	E	3316	2959	0.74
16	E	3316	2959	0.74
17	E	1679	1498	4.68
17	E	1679	1498	4.68
18	E	1672	1492	0.40
18	E	1672	1492	0.40
19	E	1554	1387	0.50
19	E	1554	1387	0.50
20	E	1344	1200	9.04
20	E	1344	1200	9.04
21	E	1135	1013	0.00
21	E	1135	1013	0.00
22	E	1016	907	2.17
22	E	1016	907	2.17
23	E	578	516	0.02
23	E	578	516	0.02
24	E	358	319	0.04
24	E	358	319	0.04
25	E	247	220	0.16
25	E	247	220	0.16
26	E	184	164	2.16
26	E	184	164	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.288
C2	0.000	0.000	1.227
C3	0.000	1.488	-0.794
C4	1.289	-0.744	-0.794
C5	-1.289	-0.744	-0.794
N6	0.000	0.000	2.423
H7	0.000	1.499	-1.895
H8	1.299	-0.750	-1.895
H9	-1.299	-0.750	-1.895
H10	-0.895	2.018	-0.434
H11	0.895	2.018	-0.434
H12	2.195	-0.234	-0.434
H13	1.300	-1.784	-0.434
H14	-1.300	-1.784	-0.434
H15	-2.195	-0.234	-0.434

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5150	1.5717	1.5717	1.5717	2.7109	2.1976	2.1976	2.1976	2.2119	2.2119	2.2119	2.2119	2.2119	2.2119
C2	1.5150		2.5097	2.5097	2.5097	1.1959	3.4630	3.4630	3.4630	2.7621	2.7621	2.7621	2.7621	2.7621	2.7621
C3	1.5717	2.5097		2.5773	2.5773	3.5444	1.1007	2.8116	2.8116	1.1003	1.1003	2.8126	3.5388	3.5388	2.8126
C4	1.5717	2.5097	2.5773		2.5773	3.5444	2.8116	1.1007	2.8116	3.5388	2.8126	1.1003	1.1003	2.8126	3.5388
C5	1.5717	2.5097	2.5773	2.5773		3.5444	2.8116	2.8116	1.1007	2.8126	3.5388	3.5388	2.8126	1.1003	1.1003
N6	2.7109	1.1959	3.5444	3.5444	3.5444		4.5704	4.5704	4.5704	3.6100	3.6100	3.6100	3.6100	3.6100	3.6100
H7	2.1976	3.4630	1.1007	2.8116	2.8116	4.5704		2.5971	2.5971	1.7896	1.7896	3.1551	3.8213	3.8213	3.1551
H8	2.1976	3.4630	2.8116	1.1007	2.8116	4.5704	2.5971		2.5972	3.8213	3.1551	1.7896	1.7896	3.1551	3.8213
H9	2.1976	3.4630	2.8116	2.8116	1.1007	4.5704	2.5971	2.5972		3.1551	3.8213	3.8213	3.1551	1.7896	1.7896
H10	2.2119	2.7621	1.1003	3.5388	2.8126	3.6100	1.7896	3.8213	3.1551		1.7896	3.8227	4.3893	3.8227	2.5996
H11	2.2119	2.7621	1.1003	2.8126	3.5388	3.6100	1.7896	3.1551	3.8213	1.7896		2.5996	3.8227	4.3893	3.8227
H12	2.2119	2.7621	2.8126	1.1003	3.5388	3.6100	3.1551	1.7896	3.8213	3.8227	2.5996		1.7896	3.8227	4.3893
H13	2.2119	2.7621	3.5388	1.1003	2.8126	3.6100	3.8213	1.7896	3.1551	4.3893	3.8227	1.7896		2.5996	3.8227
H14	2.2119	2.7621	3.5388	2.8126	1.1003	3.6100	3.8213	3.1551	1.7896	3.8227	4.3893	3.8227	2.5996		1.7896
H15	2.2119	2.7621	2.8126	3.5388	1.1003	3.6100	3.1551	3.8213	1.7896	2.5996	3.8227	4.3893	3.8227	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.374
C1	C3	H10	110.503	C1	C3	H11	110.503
C1	C4	H8	109.374	C1	C4	H12	110.503
C1	C4	H13	110.503	C1	C5	H9	109.374
C1	C5	H14	110.503	C1	C5	H15	110.503
C2	C1	C3	108.778	C2	C1	C4	108.778
C2	C1	C5	108.778	C3	C1	C4	110.155
C3	C1	C5	110.155	C4	C1	C5	110.155
H7	C3	H10	108.800	H7	C3	H11	108.800
H8	C4	H12	108.800	H8	C4	H13	108.800
H9	C5	H14	108.800	H9	C5	H15	108.800
H10	C3	H11	108.821	H12	C4	H13	108.821
H14	C5	H15	108.821

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

using model chemistry: B3LYP/STO-3G

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	0.038
2	C	0.054
3	C	-0.214
4	C	-0.214
5	C	-0.214
6	N	-0.198
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.084
14	H	0.084
15	H	0.084

<r²>	172.892
(<r²>)^1/2	13.149

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

using model chemistry: B3LYP/STO-3G

States and conformations

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