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	hartrees
Energy at 0K	-250.613225
Energy at 298.15K	-250.622594
Nuclear repulsion energy	226.661262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3031	34.13
2	A₁	3052	2945	13.03
3	A₁	2355	2273	10.24
4	A₁	1490	1438	11.57
5	A₁	1406	1357	1.63
6	A₁	1264	1220	17.61
7	A₁	891	860	0.86
8	A₁	701	676	1.09
9	A₁	373	360	0.63
10	A₂	3145	3035	0.00
11	A₂	1442	1391	0.00
12	A₂	953	920	0.00
13	A₂	211	203	0.00
14	E	3147	3037	21.84
14	E	3147	3037	21.84
15	E	3137	3028	2.61
15	E	3137	3028	2.61
16	E	3048	2941	16.66
16	E	3048	2941	16.65
17	E	1469	1418	7.56
17	E	1469	1418	7.56
18	E	1453	1403	0.48
18	E	1453	1403	0.48
19	E	1375	1327	5.68
19	E	1375	1327	5.69
20	E	1230	1187	6.46
20	E	1230	1187	6.46
21	E	1039	1002	0.02
21	E	1039	1002	0.02
22	E	942	909	1.58
22	E	942	909	1.58
23	E	581	561	0.02
23	E	581	561	0.02
24	E	354	342	0.17
24	E	354	342	0.17
25	E	271	261	0.10
25	E	271	261	0.10
26	E	186	179	3.20
26	E	186	179	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.193
C3	0.000	1.460	-0.770
C4	1.264	-0.730	-0.770
C5	-1.264	-0.730	-0.770
N6	0.000	0.000	2.356
H7	0.000	1.479	-1.871
H8	1.281	-0.740	-1.871
H9	-1.281	-0.740	-1.871
H10	-0.891	1.998	-0.414
H11	0.891	1.998	-0.414
H12	2.176	-0.227	-0.414
H13	1.285	-1.771	-0.414
H14	-1.285	-1.771	-0.414
H15	-2.176	-0.227	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4756	1.5392	1.5392	1.5392	2.6381	2.1710	2.1710	2.1710	2.1915	2.1915	2.1915	2.1915	2.1915	2.1915
C2	1.4756		2.4467	2.4467	2.4467	1.1625	3.4029	3.4029	3.4029	2.7147	2.7147	2.7147	2.7147	2.7147	2.7147
C3	1.5392	2.4467		2.5285	2.5285	3.4501	1.1012	2.7734	2.7734	1.1000	1.1000	2.7760	3.4946	3.4946	2.7760
C4	1.5392	2.4467	2.5285		2.5285	3.4501	2.7734	1.1012	2.7734	3.4946	2.7760	1.1000	1.1000	2.7760	3.4946
C5	1.5392	2.4467	2.5285	2.5285		3.4501	2.7734	2.7734	1.1012	2.7760	3.4946	3.4946	2.7760	1.1000	1.1000
N6	2.6381	1.1625	3.4501	3.4501	3.4501		4.4784	4.4784	4.4784	3.5297	3.5297	3.5297	3.5297	3.5297	3.5297
H7	2.1710	3.4029	1.1012	2.7734	2.7734	4.4784		2.5625	2.5625	1.7848	1.7848	3.1255	3.7862	3.7862	3.1255
H8	2.1710	3.4029	2.7734	1.1012	2.7734	4.4784	2.5625		2.5625	3.7862	3.1255	1.7848	1.7848	3.1255	3.7862
H9	2.1710	3.4029	2.7734	2.7734	1.1012	4.4784	2.5625	2.5625		3.1255	3.7862	3.7862	3.1255	1.7848	1.7848
H10	2.1915	2.7147	1.1000	3.4946	2.7760	3.5297	1.7848	3.7862	3.1255		1.7822	3.7889	4.3514	3.7889	2.5692
H11	2.1915	2.7147	1.1000	2.7760	3.4946	3.5297	1.7848	3.1255	3.7862	1.7822		2.5692	3.7889	4.3514	3.7889
H12	2.1915	2.7147	2.7760	1.1000	3.4946	3.5297	3.1255	1.7848	3.7862	3.7889	2.5692		1.7822	3.7889	4.3514
H13	2.1915	2.7147	3.4946	1.1000	2.7760	3.5297	3.7862	1.7848	3.1255	4.3514	3.7889	1.7822		2.5692	3.7889
H14	2.1915	2.7147	3.4946	2.7760	1.1000	3.5297	3.7862	3.1255	1.7848	3.7889	4.3514	3.7889	2.5692		1.7822
H15	2.1915	2.7147	2.7760	3.4946	1.1000	3.5297	3.1255	3.7862	1.7848	2.5692	3.7889	4.3514	3.7889	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.500
C1	C3	H10	111.179	C1	C3	H11	111.179
C1	C4	H8	109.499	C1	C4	H12	111.179
C1	C4	H13	111.179	C1	C5	H9	109.499
C1	C5	H14	111.179	C1	C5	H15	111.179
C2	C1	C3	108.479	C2	C1	C4	108.479
C2	C1	C5	108.479	C3	C1	C4	110.445
C3	C1	C5	110.445	C4	C1	C5	110.445
H7	C3	H10	108.347	H7	C3	H11	108.347
H8	C4	H12	108.347	H8	C4	H13	108.347
H9	C5	H14	108.347	H9	C5	H15	108.347
H10	C3	H11	108.200	H12	C4	H13	108.200
H14	C5	H15	108.200

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.403
2	C	0.044
3	C	0.013
4	C	0.013
5	C	0.013
6	N	-0.146
7	H	0.045
8	H	0.045
9	H	0.045
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.055
14	H	0.055
15	H	0.055

<r²>	168.488
(<r²>)^1/2	12.980

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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