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	hartrees
Energy at 0K	-249.081540
Energy at 298.15K	-249.091422
Nuclear repulsion energy	228.144057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	2950	88.82
2	A₁	3197	2891	19.54
3	A₁	2582	2335	16.34
4	A₁	1654	1496	11.26
5	A₁	1576	1425	2.31
6	A₁	1385	1252	20.55
7	A₁	944	854	0.34
8	A₁	725	655	3.82
9	A₁	404	366	0.73
10	A₂	3260	2948	0.00
11	A₂	1612	1458	0.00
12	A₂	1060	959	0.00
13	A₂	242	219	0.00
14	E	3266	2954	55.56
14	E	3266	2954	55.56
15	E	3253	2942	4.06
15	E	3253	2942	4.06
16	E	3187	2883	26.11
16	E	3187	2883	26.11
17	E	1636	1480	7.73
17	E	1636	1480	7.73
18	E	1622	1467	0.29
18	E	1622	1467	0.29
19	E	1543	1395	4.29
19	E	1543	1395	4.29
20	E	1351	1222	3.75
20	E	1351	1222	3.75
21	E	1153	1043	0.11
21	E	1153	1043	0.11
22	E	1019	922	0.78
22	E	1019	922	0.78
23	E	643	582	0.04
23	E	643	582	0.04
24	E	386	349	0.53
24	E	386	349	0.53
25	E	302	273	0.12
25	E	302	273	0.12
26	E	209	189	5.16
26	E	209	189	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.202
C3	0.000	1.458	-0.767
C4	1.262	-0.729	-0.767
C5	-1.262	-0.729	-0.767
N6	0.000	0.000	2.332
H7	0.000	1.481	-1.851
H8	1.283	-0.741	-1.851
H9	-1.283	-0.741	-1.851
H10	-0.877	1.989	-0.416
H11	0.877	1.989	-0.416
H12	2.161	-0.235	-0.416
H13	1.284	-1.754	-0.416
H14	-1.284	-1.754	-0.416
H15	-2.161	-0.235	-0.416

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4822	1.5367	1.5367	1.5367	2.6122	2.1587	2.1587	2.1587	2.1780	2.1780	2.1780	2.1780	2.1780	2.1780
C2	1.4822		2.4493	2.4493	2.4493	1.1300	3.3929	3.3929	3.3929	2.7099	2.7099	2.7099	2.7099	2.7099	2.7099
C3	1.5367	2.4493		2.5250	2.5250	3.4241	1.0846	2.7665	2.7665	1.0835	1.0835	2.7672	3.4766	3.4766	2.7672
C4	1.5367	2.4493	2.5250		2.5250	3.4241	2.7665	1.0846	2.7665	3.4766	2.7672	1.0835	1.0835	2.7672	3.4766
C5	1.5367	2.4493	2.5250	2.5250		3.4241	2.7665	2.7665	1.0846	2.7672	3.4766	3.4766	2.7672	1.0835	1.0835
N6	2.6122	1.1300	3.4241	3.4241	3.4241		4.4371	4.4371	4.4371	3.5039	3.5039	3.5039	3.5039	3.5039	3.5039
H7	2.1587	3.3929	1.0846	2.7665	2.7665	4.4371		2.5653	2.5653	1.7564	1.7564	3.1099	3.7646	3.7646	3.1099
H8	2.1587	3.3929	2.7665	1.0846	2.7665	4.4371	2.5653		2.5653	3.7646	3.1099	1.7564	1.7564	3.1099	3.7646
H9	2.1587	3.3929	2.7665	2.7665	1.0846	4.4371	2.5653	2.5653		3.1099	3.7646	3.7646	3.1099	1.7564	1.7564
H10	2.1780	2.7099	1.0835	3.4766	2.7672	3.5039	1.7564	3.7646	3.1099		1.7543	3.7650	4.3220	3.7650	2.5677
H11	2.1780	2.7099	1.0835	2.7672	3.4766	3.5039	1.7564	3.1099	3.7646	1.7543		2.5677	3.7650	4.3220	3.7650
H12	2.1780	2.7099	2.7672	1.0835	3.4766	3.5039	3.1099	1.7564	3.7646	3.7650	2.5677		1.7543	3.7650	4.3220
H13	2.1780	2.7099	3.4766	1.0835	2.7672	3.5039	3.7646	1.7564	3.1099	4.3220	3.7650	1.7543		2.5677	3.7650
H14	2.1780	2.7099	3.4766	2.7672	1.0835	3.5039	3.7646	3.1099	1.7564	3.7650	4.3220	3.7650	2.5677		1.7543
H15	2.1780	2.7099	2.7672	3.4766	1.0835	3.5039	3.1099	3.7646	1.7564	2.5677	3.7650	4.3220	3.7650	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.668
C1	C3	H10	111.272	C1	C3	H11	111.272
C1	C4	H8	109.668	C1	C4	H12	111.272
C1	C4	H13	111.272	C1	C5	H9	109.668
C1	C5	H14	111.272	C1	C5	H15	111.272
C2	C1	C3	108.440	C2	C1	C4	108.440
C2	C1	C5	108.440	C3	C1	C4	110.483
C3	C1	C5	110.483	C4	C1	C5	110.483
H7	C3	H10	108.211	H7	C3	H11	108.211
H8	C4	H12	108.211	H8	C4	H13	108.211
H9	C5	H14	108.211	H9	C5	H15	108.211
H10	C3	H11	108.101	H12	C4	H13	108.101
H14	C5	H15	108.101

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.187	0.604	0.633
2	C	0.206	0.211	0.231
3	C	-0.577	-0.367	-0.539
4	C	-0.577	-0.338	-0.520
5	C	-0.577	-0.338	-0.530
6	N	-0.337	-0.483	-0.481
7	H	0.221	0.083	0.136
8	H	0.221	0.076	0.133
9	H	0.221	0.076	0.134
10	H	0.231	0.085	0.137
11	H	0.231	0.085	0.137
12	H	0.231	0.077	0.131
13	H	0.231	0.076	0.131
14	H	0.231	0.076	0.134
15	H	0.231	0.077	0.134

	x	y	z	Total
	0.000	0.000	-4.227	4.227
CHELPG
AIM
ESP	0.002	0.001	-4.254	4.254

<r²>	167.788
(<r²>)^1/2	12.953

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

using model chemistry: HF/6-311G*

States and conformations

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