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	hartrees
Energy at 0K	-43.554206
Energy at 298.15K	-43.563447
Nuclear repulsion energy	122.401521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3021	79.55
2	A₁	3051	2947	21.85
3	A₁	2327	2247	16.56
4	A₁	1520	1468	12.92
5	A₁	1434	1385	1.73
6	A₁	1261	1217	24.14
7	A₁	878	848	0.75
8	A₁	679	656	1.73
9	A₁	369	356	0.89
10	A₂	3128	3021	0.00
11	A₂	1478	1428	0.00
12	A₂	962	929	0.00
13	A₂	215	208	0.00
14	E	3134	3026	48.49
14	E	3134	3026	48.44
15	E	3122	3015	4.93
15	E	3122	3015	4.93
16	E	3047	2942	24.68
16	E	3047	2942	24.67
17	E	1503	1451	8.32
17	E	1503	1451	8.32
18	E	1489	1438	0.78
18	E	1489	1438	0.78
19	E	1402	1354	4.98
19	E	1402	1354	4.98
20	E	1230	1188	7.04
20	E	1230	1188	7.04
21	E	1047	1011	0.05
21	E	1047	1011	0.05
22	E	937	905	1.51
22	E	937	905	1.51
23	E	564	544	0.34
23	E	564	544	0.34
24	E	345	333	0.06
24	E	345	333	0.06
25	E	269	260	0.07
25	E	269	260	0.07
26	E	179	173	2.91
26	E	179	173	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.232
C2	0.000	0.000	1.264
C3	0.000	1.477	-0.723
C4	1.279	-0.738	-0.723
C5	-1.279	-0.738	-0.723
N6	0.000	0.000	2.444
H7	0.000	1.494	-1.826
H8	1.294	-0.747	-1.826
H9	-1.294	-0.747	-1.826
H10	-0.894	2.014	-0.365
H11	0.894	2.014	-0.365
H12	2.191	-0.233	-0.365
H13	1.298	-1.781	-0.365
H14	-1.298	-1.781	-0.365
H15	-2.191	-0.233	-0.365

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4954	1.5563	1.5563	1.5563	2.6754	2.1853	2.1853	2.1853	2.2075	2.2075	2.2075	2.2075	2.2075	2.2075
C2	1.4954		2.4753	2.4753	2.4753	1.1799	3.4324	3.4324	3.4324	2.7403	2.7403	2.7403	2.7403	2.7403	2.7403
C3	1.5563	2.4753		2.5579	2.5579	3.4939	1.1037	2.7997	2.7997	1.1023	1.1023	2.8023	3.5248	3.5248	2.8023
C4	1.5563	2.4753	2.5579		2.5579	3.4939	2.7997	1.1037	2.7997	3.5248	2.8023	1.1023	1.1023	2.8023	3.5248
C5	1.5563	2.4753	2.5579	2.5579		3.4939	2.7997	2.7997	1.1037	2.8023	3.5248	3.5248	2.8023	1.1023	1.1023
N6	2.6754	1.1799	3.4939	3.4939	3.4939		4.5239	4.5239	4.5239	3.5701	3.5701	3.5701	3.5701	3.5701	3.5701
H7	2.1853	3.4324	1.1037	2.7997	2.7997	4.5239		2.5882	2.5882	1.7898	1.7898	3.1496	3.8138	3.8138	3.1496
H8	2.1853	3.4324	2.7997	1.1037	2.7997	4.5239	2.5882		2.5882	3.8138	3.1496	1.7898	1.7898	3.1496	3.8138
H9	2.1853	3.4324	2.7997	2.7997	1.1037	4.5239	2.5882	2.5882		3.1496	3.8138	3.8138	3.1496	1.7898	1.7898
H10	2.2075	2.7403	1.1023	3.5248	2.8023	3.5701	1.7898	3.8138	3.1496		1.7871	3.8165	4.3822	3.8165	2.5951
H11	2.2075	2.7403	1.1023	2.8023	3.5248	3.5701	1.7898	3.1496	3.8138	1.7871		2.5951	3.8165	4.3822	3.8165
H12	2.2075	2.7403	2.8023	1.1023	3.5248	3.5701	3.1496	1.7898	3.8138	3.8165	2.5951		1.7871	3.8165	4.3822
H13	2.2075	2.7403	3.5248	1.1023	2.8023	3.5701	3.8138	1.7898	3.1496	4.3822	3.8165	1.7871		2.5951	3.8165
H14	2.2075	2.7403	3.5248	2.8023	1.1023	3.5701	3.8138	3.1496	1.7898	3.8165	4.3822	3.8165	2.5951		1.7871
H15	2.2075	2.7403	2.8023	3.5248	1.1023	3.5701	3.1496	3.8138	1.7898	2.5951	3.8165	4.3822	3.8165	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.301
C1	C3	H10	111.116	C1	C3	H11	111.116
C1	C4	H8	109.301	C1	C4	H12	111.116
C1	C4	H13	111.116	C1	C5	H9	109.301
C1	C5	H14	111.116	C1	C5	H15	111.116
C2	C1	C3	108.394	C2	C1	C4	108.394
C2	C1	C5	108.394	C3	C1	C4	110.527
C3	C1	C5	110.527	C4	C1	C5	110.527
H7	C3	H10	108.455	H7	C3	H11	108.455
H8	C4	H12	108.455	H8	C4	H13	108.455
H9	C5	H14	108.455	H9	C5	H15	108.455
H10	C3	H11	108.319	H12	C4	H13	108.319
H14	C5	H15	108.319

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

using model chemistry: B3LYP/CEP-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	0.331
2	C	-0.697
3	C	-0.529
4	C	-0.529
5	C	-0.529
6	N	0.369
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181

<r²>	140.480
(<r²>)^1/2	11.852

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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