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	hartrees
Energy at 0K	-250.630357
Energy at 298.15K	-250.639770
Nuclear repulsion energy	227.296083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3005	39.93
2	A₁	3086	2927	13.23
3	A₁	2387	2263	10.77
4	A₁	1551	1471	13.22
5	A₁	1461	1385	2.29
6	A₁	1296	1229	17.64
7	A₁	906	859	1.10
8	A₁	704	668	1.29
9	A₁	375	356	0.69
10	A₂	3172	3008	0.00
11	A₂	1507	1429	0.00
12	A₂	983	932	0.00
13	A₂	220	208	0.00
14	E	3175	3011	25.49
14	E	3175	3011	25.49
15	E	3165	3001	3.44
15	E	3165	3001	3.44
16	E	3082	2922	16.28
16	E	3082	2922	16.28
17	E	1533	1454	8.16
17	E	1533	1454	8.16
18	E	1518	1439	0.61
18	E	1518	1439	0.61
19	E	1428	1354	7.48
19	E	1428	1354	7.48
20	E	1258	1193	5.08
20	E	1258	1193	5.08
21	E	1068	1013	0.01
21	E	1068	1013	0.01
22	E	960	911	1.48
22	E	960	911	1.48
23	E	589	559	0.00
23	E	589	559	0.00
24	E	357	338	0.21
24	E	357	338	0.21
25	E	278	263	0.13
25	E	278	263	0.13
26	E	186	176	3.84
26	E	186	176	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.193
C3	0.000	1.457	-0.769
C4	1.261	-0.728	-0.769
C5	-1.261	-0.728	-0.769
N6	0.000	0.000	2.352
H7	0.000	1.471	-1.864
H8	1.274	-0.735	-1.864
H9	-1.274	-0.735	-1.864
H10	-0.886	1.991	-0.418
H11	0.886	1.991	-0.418
H12	2.167	-0.228	-0.418
H13	1.281	-1.763	-0.418
H14	-1.281	-1.763	-0.418
H15	-2.167	-0.228	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4721	1.5369	1.5369	1.5369	2.6311	2.1618	2.1618	2.1618	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
C2	1.4721		2.4439	2.4439	2.4439	1.1590	3.3919	3.3919	3.3919	2.7098	2.7098	2.7098	2.7098	2.7098	2.7098
C3	1.5369	2.4439		2.5229	2.5229	3.4445	1.0942	2.7611	2.7611	1.0930	1.0930	2.7677	3.4830	3.4830	2.7677
C4	1.5369	2.4439	2.5229		2.5229	3.4445	2.7611	1.0942	2.7611	3.4830	2.7677	1.0930	1.0930	2.7677	3.4830
C5	1.5369	2.4439	2.5229	2.5229		3.4445	2.7611	2.7611	1.0942	2.7677	3.4830	3.4830	2.7677	1.0930	1.0930
N6	2.6311	1.1590	3.4445	3.4445	3.4445		4.4647	4.4647	4.4647	3.5242	3.5242	3.5242	3.5242	3.5242	3.5242
H7	2.1618	3.3919	1.0942	2.7611	2.7611	4.4647		2.5473	2.5473	1.7740	1.7740	3.1105	3.7668	3.7668	3.1105
H8	2.1618	3.3919	2.7611	1.0942	2.7611	4.4647	2.5473		2.5473	3.7668	3.1105	1.7740	1.7740	3.1105	3.7668
H9	2.1618	3.3919	2.7611	2.7611	1.0942	4.4647	2.5473	2.5473		3.1105	3.7668	3.7668	3.1105	1.7740	1.7740
H10	2.1838	2.7098	1.0930	3.4830	2.7677	3.5242	1.7740	3.7668	3.1105		1.7720	3.7748	4.3348	3.7748	2.5628
H11	2.1838	2.7098	1.0930	2.7677	3.4830	3.5242	1.7740	3.1105	3.7668	1.7720		2.5628	3.7748	4.3348	3.7748
H12	2.1838	2.7098	2.7677	1.0930	3.4830	3.5242	3.1105	1.7740	3.7668	3.7748	2.5628		1.7720	3.7748	4.3348
H13	2.1838	2.7098	3.4830	1.0930	2.7677	3.5242	3.7668	1.7740	3.1105	4.3348	3.7748	1.7720		2.5628	3.7748
H14	2.1838	2.7098	3.4830	2.7677	1.0930	3.5242	3.7668	3.1105	1.7740	3.7748	4.3348	3.7748	2.5628		1.7720
H15	2.1838	2.7098	2.7677	3.4830	1.0930	3.5242	3.1105	3.7668	1.7740	2.5628	3.7748	4.3348	3.7748	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.339
C1	C3	H10	111.152	C1	C3	H11	111.152
C1	C4	H8	109.339	C1	C4	H12	111.152
C1	C4	H13	111.152	C1	C5	H9	109.339
C1	C5	H14	111.152	C1	C5	H15	111.152
C2	C1	C3	108.603	C2	C1	C4	108.603
C2	C1	C5	108.603	C3	C1	C4	110.326
C3	C1	C5	110.326	C4	C1	C5	110.326
H7	C3	H10	108.400	H7	C3	H11	108.400
H8	C4	H12	108.400	H8	C4	H13	108.400
H9	C5	H14	108.400	H9	C5	H15	108.400
H10	C3	H11	108.314	H12	C4	H13	108.314
H14	C5	H15	108.314

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

using model chemistry: mPW1PW91/6-31G*

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	-0.070
2	C	0.375
3	C	-0.502
4	C	-0.502
5	C	-0.502
6	N	-0.492
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192
15	H	0.192

<r²>	167.725
(<r²>)^1/2	12.951

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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