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	hartrees
Energy at 0K	-250.579599
Energy at 298.15K	-250.588936
Nuclear repulsion energy	227.415377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3016	39.88
2	A₁	3067	2934	16.85
3	A₁	2365	2262	14.92
4	A₁	1518	1452	16.05
5	A₁	1427	1365	2.62
6	A₁	1274	1218	16.17
7	A₁	893	854	0.91
8	A₁	697	667	1.41
9	A₁	366	350	0.41
10	A₂	3159	3022	0.00
11	A₂	1474	1410	0.00
12	A₂	964	922	0.00
13	A₂	215	206	0.00
14	E	3160	3023	25.08
14	E	3160	3023	25.06
15	E	3150	3013	3.90
15	E	3150	3013	3.90
16	E	3064	2931	20.11
16	E	3064	2931	20.16
17	E	1500	1435	9.83
17	E	1500	1435	9.84
18	E	1484	1420	0.67
18	E	1484	1420	0.67
19	E	1395	1334	9.17
19	E	1395	1334	9.16
20	E	1237	1183	4.75
20	E	1237	1183	4.74
21	E	1048	1003	0.06
21	E	1048	1003	0.06
22	E	946	905	1.03
22	E	946	905	1.03
23	E	581	556	0.04
23	E	581	556	0.04
24	E	347	332	0.32
24	E	347	332	0.32
25	E	271	259	0.17
25	E	271	259	0.17
26	E	183	175	3.88
26	E	183	175	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.193
C3	0.000	1.455	-0.769
C4	1.260	-0.728	-0.769
C5	-1.260	-0.728	-0.769
N6	0.000	0.000	2.353
H7	0.000	1.465	-1.863
H8	1.269	-0.733	-1.863
H9	-1.269	-0.733	-1.863
H10	-0.886	1.989	-0.419
H11	0.886	1.989	-0.419
H12	2.166	-0.228	-0.419
H13	1.280	-1.762	-0.419
H14	-1.280	-1.762	-0.419
H15	-2.166	-0.228	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4715	1.5358	1.5358	1.5358	2.6317	2.1576	2.1576	2.1576	2.1820	2.1820	2.1820	2.1820	2.1820	2.1820
C2	1.4715		2.4428	2.4428	2.4428	1.1602	3.3884	3.3884	3.3884	2.7091	2.7091	2.7091	2.7091	2.7091	2.7091
C3	1.5358	2.4428		2.5208	2.5208	3.4447	1.0933	2.7556	2.7556	1.0919	1.0919	2.7650	3.4800	3.4800	2.7650
C4	1.5358	2.4428	2.5208		2.5208	3.4447	2.7556	1.0933	2.7556	3.4800	2.7650	1.0919	1.0919	2.7650	3.4800
C5	1.5358	2.4428	2.5208	2.5208		3.4447	2.7556	2.7556	1.0933	2.7650	3.4800	3.4800	2.7650	1.0919	1.0919
N6	2.6317	1.1602	3.4447	3.4447	3.4447		4.4628	4.4628	4.4628	3.5249	3.5249	3.5249	3.5249	3.5249	3.5249
H7	2.1576	3.3884	1.0933	2.7556	2.7556	4.4628		2.5381	2.5381	1.7727	1.7727	3.1048	3.7597	3.7597	3.1048
H8	2.1576	3.3884	2.7556	1.0933	2.7556	4.4628	2.5381		2.5381	3.7597	3.1048	1.7727	1.7727	3.1048	3.7597
H9	2.1576	3.3884	2.7556	2.7556	1.0933	4.4628	2.5381	2.5381		3.1048	3.7597	3.7597	3.1048	1.7727	1.7727
H10	2.1820	2.7091	1.0919	3.4800	2.7650	3.5249	1.7727	3.7597	3.1048		1.7713	3.7716	4.3312	3.7716	2.5599
H11	2.1820	2.7091	1.0919	2.7650	3.4800	3.5249	1.7727	3.1048	3.7597	1.7713		2.5599	3.7716	4.3312	3.7716
H12	2.1820	2.7091	2.7650	1.0919	3.4800	3.5249	3.1048	1.7727	3.7597	3.7716	2.5599		1.7713	3.7716	4.3312
H13	2.1820	2.7091	3.4800	1.0919	2.7650	3.5249	3.7597	1.7727	3.1048	4.3312	3.7716	1.7713		2.5599	3.7716
H14	2.1820	2.7091	3.4800	2.7650	1.0919	3.5249	3.7597	3.1048	1.7727	3.7716	4.3312	3.7716	2.5599		1.7713
H15	2.1820	2.7091	2.7650	3.4800	1.0919	3.5249	3.1048	3.7597	1.7727	2.5599	3.7716	4.3312	3.7716	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.148
C1	C3	H10	111.158	C1	C3	H11	111.158
C1	C4	H8	109.148	C1	C4	H12	111.158
C1	C4	H13	111.158	C1	C5	H9	109.148
C1	C5	H14	111.158	C1	C5	H15	111.158
C2	C1	C3	108.625	C2	C1	C4	108.625
C2	C1	C5	108.625	C3	C1	C4	110.304
C3	C1	C5	110.304	C4	C1	C5	110.304
H7	C3	H10	108.443	H7	C3	H11	108.443
H8	C4	H12	108.443	H8	C4	H13	108.443
H9	C5	H14	108.443	H9	C5	H15	108.443
H10	C3	H11	108.413	H12	C4	H13	108.413
H14	C5	H15	108.413

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

using model chemistry: B1B95/6-31+G**

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	0.157
2	C	0.236
3	C	-0.492
4	C	-0.492
5	C	-0.492
6	N	-0.482
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177

	x	y	z
x	8.477	0.000	0.000
y	0.000	8.477	-0.000
z	0.000	-0.000	10.749

<r²>	168.194
(<r²>)^1/2	12.969

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

using model chemistry: B1B95/6-31+G**

States and conformations

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