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	hartrees
Energy at 0K	-249.061689
Energy at 298.15K	-249.071513
HF Energy	-249.061689
Nuclear repulsion energy	228.048678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	2948	65.55
2	A₁	3183	2882	14.28
3	A₁	2591	2346	15.58
4	A₁	1637	1482	8.45
5	A₁	1562	1414	1.72
6	A₁	1377	1247	21.39
7	A₁	937	849	0.26
8	A₁	722	654	3.58
9	A₁	401	363	0.79
10	A₂	3253	2945	0.00
11	A₂	1596	1445	0.00
12	A₂	1051	951	0.00
13	A₂	230	209	0.00
14	E	3259	2951	39.77
14	E	3259	2951	39.77
15	E	3247	2940	3.02
15	E	3247	2940	3.02
16	E	3175	2875	21.10
16	E	3175	2875	21.10
17	E	1619	1466	5.77
17	E	1619	1466	5.77
18	E	1605	1453	0.31
18	E	1605	1453	0.31
19	E	1529	1385	3.41
19	E	1529	1385	3.41
20	E	1345	1218	4.03
20	E	1345	1218	4.03
21	E	1144	1036	0.09
21	E	1144	1036	0.09
22	E	1012	916	0.88
22	E	1012	916	0.88
23	E	641	581	0.28
23	E	641	581	0.28
24	E	383	347	0.57
24	E	383	347	0.57
25	E	295	267	0.14
25	E	295	267	0.14
26	E	207	188	5.69
26	E	207	188	5.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.202
C3	0.000	1.459	-0.767
C4	1.263	-0.729	-0.767
C5	-1.263	-0.729	-0.767
N6	0.000	0.000	2.333
H7	0.000	1.479	-1.852
H8	1.281	-0.740	-1.852
H9	-1.281	-0.740	-1.852
H10	-0.879	1.987	-0.414
H11	0.879	1.987	-0.414
H12	2.160	-0.233	-0.414
H13	1.282	-1.755	-0.414
H14	-1.282	-1.755	-0.414
H15	-2.160	-0.233	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4834	1.5375	1.5375	1.5375	2.6139	2.1578	2.1578	2.1578	2.1770	2.1770	2.1770	2.1770	2.1770	2.1770
C2	1.4834		2.4506	2.4506	2.4506	1.1306	3.3937	3.3937	3.3937	2.7082	2.7082	2.7082	2.7082	2.7082	2.7082
C3	1.5375	2.4506		2.5267	2.5267	3.4258	1.0854	2.7662	2.7662	1.0844	1.0844	2.7664	3.4776	3.4776	2.7664
C4	1.5375	2.4506	2.5267		2.5267	3.4258	2.7662	1.0854	2.7662	3.4776	2.7664	1.0844	1.0844	2.7664	3.4776
C5	1.5375	2.4506	2.5267	2.5267		3.4258	2.7662	2.7662	1.0854	2.7664	3.4776	3.4776	2.7664	1.0844	1.0844
N6	2.6139	1.1306	3.4258	3.4258	3.4258		4.4387	4.4387	4.4387	3.5025	3.5025	3.5025	3.5025	3.5025	3.5025
H7	2.1578	3.3937	1.0854	2.7662	2.7662	4.4387		2.5621	2.5621	1.7601	1.7601	3.1089	3.7641	3.7641	3.1089
H8	2.1578	3.3937	2.7662	1.0854	2.7662	4.4387	2.5621		2.5621	3.7641	3.1089	1.7601	1.7601	3.1089	3.7641
H9	2.1578	3.3937	2.7662	2.7662	1.0854	4.4387	2.5621	2.5621		3.1089	3.7641	3.7641	3.1089	1.7601	1.7601
H10	2.1770	2.7082	1.0844	3.4776	2.7664	3.5025	1.7601	3.7641	3.1089		1.7576	3.7636	4.3209	3.7636	2.5633
H11	2.1770	2.7082	1.0844	2.7664	3.4776	3.5025	1.7601	3.1089	3.7641	1.7576		2.5633	3.7636	4.3209	3.7636
H12	2.1770	2.7082	2.7664	1.0844	3.4776	3.5025	3.1089	1.7601	3.7641	3.7636	2.5633		1.7576	3.7636	4.3209
H13	2.1770	2.7082	3.4776	1.0844	2.7664	3.5025	3.7641	1.7601	3.1089	4.3209	3.7636	1.7576		2.5633	3.7636
H14	2.1770	2.7082	3.4776	2.7664	1.0844	3.5025	3.7641	3.1089	1.7601	3.7636	4.3209	3.7636	2.5633		1.7576
H15	2.1770	2.7082	2.7664	3.4776	1.0844	3.5025	3.1089	3.7641	1.7601	2.5633	3.7636	4.3209	3.7636	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.497
C1	C3	H10	111.080	C1	C3	H11	111.080
C1	C4	H8	109.497	C1	C4	H12	111.080
C1	C4	H13	111.080	C1	C5	H9	109.497
C1	C5	H14	111.080	C1	C5	H15	111.080
C2	C1	C3	108.417	C2	C1	C4	108.417
C2	C1	C5	108.417	C3	C1	C4	110.504
C3	C1	C5	110.504	C4	C1	C5	110.504
H7	C3	H10	108.420	H7	C3	H11	108.420
H8	C4	H12	108.420	H8	C4	H13	108.420
H9	C5	H14	108.420	H9	C5	H15	108.420
H10	C3	H11	108.263	H12	C4	H13	108.263
H14	C5	H15	108.263

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

using model chemistry: HF/6-31G(2df,p)

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	-0.048
2	C	0.155
3	C	-0.411
4	C	-0.411
5	C	-0.411
6	N	-0.246
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156

<r²>	167.510
(<r²>)^1/2	12.943

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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