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	hartrees
Energy at 0K	-248.229720
Energy at 298.15K	-248.239442
HF Energy	-247.648100
Nuclear repulsion energy	225.124438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3019	38.90
2	A₁	3082	2942	8.03
3	A₁	2127	2030	2.96
4	A₁	1612	1538	14.86
5	A₁	1507	1439	3.18
6	A₁	1322	1261	11.90
7	A₁	890	850	0.65
8	A₁	679	648	1.03
9	A₁	389	372	0.94
10	A₂	3162	3018	0.00
11	A₂	1579	1507	0.00
12	A₂	1033	986	0.00
13	A₂	258	246	0.00
14	E	3166	3022	24.04
14	E	3166	3022	24.04
15	E	3157	3013	3.10
15	E	3157	3013	3.10
16	E	3079	2939	12.64
16	E	3079	2939	12.64
17	E	1599	1526	8.00
17	E	1599	1526	8.00
18	E	1586	1514	0.59
18	E	1586	1514	0.59
19	E	1480	1412	8.25
19	E	1480	1412	8.25
20	E	1276	1218	6.22
20	E	1276	1218	6.22
21	E	1113	1063	0.30
21	E	1113	1063	0.30
22	E	963	919	0.81
22	E	963	919	0.81
23	E	609	581	0.35
23	E	609	581	0.35
24	E	373	356	0.04
24	E	373	356	0.04
25	E	298	284	0.12
25	E	298	284	0.12
26	E	208	198	2.23
26	E	208	198	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.275
C2	0.000	0.000	1.204
C3	0.000	1.468	-0.784
C4	1.271	-0.734	-0.784
C5	-1.271	-0.734	-0.784
N6	0.000	0.000	2.393
H7	0.000	1.464	-1.880
H8	1.268	-0.732	-1.880
H9	-1.268	-0.732	-1.880
H10	-0.892	1.995	-0.429
H11	0.892	1.995	-0.429
H12	2.174	-0.225	-0.429
H13	1.282	-1.770	-0.429
H14	-1.282	-1.770	-0.429
H15	-2.174	-0.225	-0.429

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4791	1.5537	1.5537	1.5537	2.6687	2.1718	2.1718	2.1718	2.1910	2.1910	2.1910	2.1910	2.1910	2.1910
C2	1.4791		2.4709	2.4709	2.4709	1.1896	3.4133	3.4133	3.4133	2.7281	2.7281	2.7281	2.7281	2.7281	2.7281
C3	1.5537	2.4709		2.5429	2.5429	3.4999	1.0961	2.7655	2.7655	1.0951	1.0951	2.7784	3.5008	3.5008	2.7784
C4	1.5537	2.4709	2.5429		2.5429	3.4999	2.7655	1.0961	2.7655	3.5008	2.7784	1.0951	1.0951	2.7784	3.5008
C5	1.5537	2.4709	2.5429	2.5429		3.4999	2.7655	2.7655	1.0961	2.7784	3.5008	3.5008	2.7784	1.0951	1.0951
N6	2.6687	1.1896	3.4999	3.4999	3.4999		4.5169	4.5169	4.5169	3.5697	3.5697	3.5697	3.5697	3.5697	3.5697
H7	2.1718	3.4133	1.0961	2.7655	2.7655	4.5169		2.5352	2.5352	1.7841	1.7841	3.1119	3.7691	3.7691	3.1119
H8	2.1718	3.4133	2.7655	1.0961	2.7655	4.5169	2.5352		2.5352	3.7691	3.1119	1.7841	1.7841	3.1119	3.7691
H9	2.1718	3.4133	2.7655	2.7655	1.0961	4.5169	2.5352	2.5352		3.1119	3.7691	3.7691	3.1119	1.7841	1.7841
H10	2.1910	2.7281	1.0951	3.5008	2.7784	3.5697	1.7841	3.7691	3.1119		1.7838	3.7856	4.3480	3.7856	2.5642
H11	2.1910	2.7281	1.0951	2.7784	3.5008	3.5697	1.7841	3.1119	3.7691	1.7838		2.5642	3.7856	4.3480	3.7856
H12	2.1910	2.7281	2.7784	1.0951	3.5008	3.5697	3.1119	1.7841	3.7691	3.7856	2.5642		1.7838	3.7856	4.3480
H13	2.1910	2.7281	3.5008	1.0951	2.7784	3.5697	3.7691	1.7841	3.1119	4.3480	3.7856	1.7838		2.5642	3.7856
H14	2.1910	2.7281	3.5008	2.7784	1.0951	3.5697	3.7691	3.1119	1.7841	3.7856	4.3480	3.7856	2.5642		1.7838
H15	2.1910	2.7281	2.7784	3.5008	1.0951	3.5697	3.1119	3.7691	1.7841	2.5642	3.7856	4.3480	3.7856	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.868
C1	C3	H10	110.420	C1	C3	H11	110.420
C1	C4	H8	108.868	C1	C4	H12	110.420
C1	C4	H13	110.420	C1	C5	H9	108.868
C1	C5	H14	110.420	C1	C5	H15	110.420
C2	C1	C3	109.101	C2	C1	C4	109.101
C2	C1	C5	109.101	C3	C1	C4	109.839
C3	C1	C5	109.839	C4	C1	C5	109.839
H7	C3	H10	109.021	H7	C3	H11	109.021
H8	C4	H12	109.021	H8	C4	H13	109.021
H9	C5	H14	109.021	H9	C5	H15	109.021
H10	C3	H11	109.060	H12	C4	H13	109.060
H14	C5	H15	109.060

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.287	0.322
2	C	0.365	0.352
3	C	-0.469	-0.480
4	C	-0.469	-0.461
5	C	-0.469	-0.489
6	N	-0.423	-0.449
7	H	0.189	0.142
8	H	0.189	0.138
9	H	0.189	0.145
10	H	0.197	0.131
11	H	0.197	0.131
12	H	0.197	0.125
13	H	0.197	0.125
14	H	0.197	0.133
15	H	0.197	0.133

	x	y	z	Total
	0.000	0.000	-3.595	3.595
CHELPG
AIM
ESP	0.003	0.002	-3.612	3.612

<r²>	171.568
(<r²>)^1/2	13.098

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

using model chemistry: MP2/3-21G

States and conformations

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