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	hartrees
Energy at 0K	-250.614070
Energy at 298.15K	-250.623451
Nuclear repulsion energy	228.008758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3009	51.26
2	A₁	3060	2934	16.73
3	A₁	2367	2269	10.55
4	A₁	1532	1469	15.93
5	A₁	1435	1376	3.31
6	A₁	1281	1228	14.94
7	A₁	896	859	0.88
8	A₁	700	671	1.38
9	A₁	366	351	0.47
10	A₂	3143	3013	0.00
11	A₂	1485	1424	0.00
12	A₂	968	928	0.00
13	A₂	218	209	0.00
14	E	3146	3015	32.89
14	E	3146	3015	32.88
15	E	3134	3005	4.28
15	E	3134	3005	4.28
16	E	3056	2929	19.32
16	E	3056	2929	19.36
17	E	1512	1449	9.82
17	E	1512	1449	9.82
18	E	1497	1435	0.61
18	E	1497	1435	0.61
19	E	1403	1345	9.48
19	E	1403	1345	9.48
20	E	1241	1190	4.48
20	E	1241	1190	4.48
21	E	1054	1010	0.03
21	E	1054	1010	0.03
22	E	950	910	1.27
22	E	950	910	1.27
23	E	586	562	0.00
23	E	586	562	0.00
24	E	347	333	0.30
24	E	347	333	0.30
25	E	275	264	0.11
25	E	275	264	0.11
26	E	186	178	3.73
26	E	186	178	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.275
C2	0.000	0.000	1.191
C3	0.000	1.452	-0.767
C4	1.257	-0.726	-0.767
C5	-1.257	-0.726	-0.767
N6	0.000	0.000	2.343
H7	0.000	1.464	-1.859
H8	1.268	-0.732	-1.859
H9	-1.268	-0.732	-1.859
H10	-0.883	1.987	-0.418
H11	0.883	1.987	-0.418
H12	2.163	-0.229	-0.418
H13	1.279	-1.759	-0.418
H14	-1.279	-1.759	-0.418
H15	-2.163	-0.229	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4663	1.5329	1.5329	1.5329	2.6184	2.1570	2.1570	2.1570	2.1795	2.1795	2.1795	2.1795	2.1795	2.1795
C2	1.4663		2.4377	2.4377	2.4377	1.1521	3.3834	3.3834	3.3834	2.7056	2.7056	2.7056	2.7056	2.7056	2.7056
C3	1.5329	2.4377		2.5146	2.5146	3.4325	1.0918	2.7514	2.7514	1.0904	1.0904	2.7609	3.4736	3.4736	2.7609
C4	1.5329	2.4377	2.5146		2.5146	3.4325	2.7514	1.0918	2.7514	3.4736	2.7609	1.0903	1.0903	2.7609	3.4736
C5	1.5329	2.4377	2.5146	2.5146		3.4325	2.7514	2.7514	1.0918	2.7609	3.4736	3.4736	2.7609	1.0903	1.0903
N6	2.6184	1.1521	3.4325	3.4325	3.4325		4.4500	4.4500	4.4500	3.5152	3.5152	3.5152	3.5152	3.5152	3.5152
H7	2.1570	3.3834	1.0918	2.7514	2.7514	4.4500		2.5365	2.5365	1.7688	1.7688	3.1014	3.7551	3.7551	3.1014
H8	2.1570	3.3834	2.7514	1.0918	2.7514	4.4500	2.5365		2.5365	3.7551	3.1014	1.7688	1.7688	3.1014	3.7551
H9	2.1570	3.3834	2.7514	2.7514	1.0918	4.4500	2.5365	2.5365		3.1014	3.7551	3.7551	3.1014	1.7688	1.7688
H10	2.1795	2.7056	1.0904	3.4736	2.7609	3.5152	1.7688	3.7551	3.1014		1.7669	3.7669	4.3255	3.7669	2.5586
H11	2.1795	2.7056	1.0904	2.7609	3.4736	3.5152	1.7688	3.1014	3.7551	1.7669		2.5586	3.7669	4.3255	3.7669
H12	2.1795	2.7056	2.7609	1.0903	3.4736	3.5152	3.1014	1.7688	3.7551	3.7669	2.5586		1.7669	3.7669	4.3255
H13	2.1795	2.7056	3.4736	1.0903	2.7609	3.5152	3.7551	1.7688	3.1014	4.3255	3.7669	1.7669		2.5586	3.7669
H14	2.1795	2.7056	3.4736	2.7609	1.0903	3.5152	3.7551	3.1014	1.7688	3.7669	4.3255	3.7669	2.5586		1.7669
H15	2.1795	2.7056	2.7609	3.4736	1.0903	3.5152	3.1014	3.7551	1.7688	2.5586	3.7669	4.3255	3.7669	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.386
C1	C3	H10	111.253	C1	C3	H11	111.253
C1	C4	H8	109.386	C1	C4	H12	111.253
C1	C4	H13	111.253	C1	C5	H9	109.386
C1	C5	H14	111.253	C1	C5	H15	111.253
C2	C1	C3	108.722	C2	C1	C4	108.722
C2	C1	C5	108.722	C3	C1	C4	110.210
C3	C1	C5	110.210	C4	C1	C5	110.210
H7	C3	H10	108.308	H7	C3	H11	108.308
H8	C4	H12	108.308	H8	C4	H13	108.308
H9	C5	H14	108.308	H9	C5	H15	108.308
H10	C3	H11	108.239	H12	C4	H13	108.239
H14	C5	H15	108.239

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

using model chemistry: B1B95/6-311G*

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	-0.238
2	C	0.189
3	C	-0.604
4	C	-0.604
5	C	-0.604
6	N	-0.261
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.239
11	H	0.239
12	H	0.239
13	H	0.239
14	H	0.239
15	H	0.239

	x	y	z
x	7.986	0.000	0.000
y	0.000	7.987	-0.000
z	0.000	-0.000	9.946

<r²>	167.177
(<r²>)^1/2	12.930

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

using model chemistry: B1B95/6-311G*

States and conformations

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