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	hartrees
Energy at 0K	-43.411461
Energy at 298.15K	-43.420721
Nuclear repulsion energy	122.432270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3040	91.42
2	A₁	3070	2939	20.60
3	A₁	2273	2176	12.99
4	A₁	1523	1458	22.00
5	A₁	1440	1379	6.61
6	A₁	1285	1230	24.23
7	A₁	899	861	1.93
8	A₁	688	659	1.59
9	A₁	362	346	1.19
10	A₂	3172	3037	0.00
11	A₂	1486	1423	0.00
12	A₂	975	934	0.00
13	A₂	213	203	0.00
14	E	3178	3043	52.03
14	E	3178	3043	52.02
15	E	3169	3034	7.90
15	E	3169	3034	7.93
16	E	3068	2938	29.06
16	E	3068	2938	29.10
17	E	1508	1444	12.31
17	E	1508	1444	12.33
18	E	1496	1432	1.98
18	E	1496	1432	1.98
19	E	1415	1355	16.80
19	E	1415	1355	16.79
20	E	1253	1200	7.77
20	E	1253	1200	7.77
21	E	1056	1011	0.02
21	E	1056	1011	0.02
22	E	956	915	2.73
22	E	956	915	2.73
23	E	570	546	0.27
23	E	570	546	0.27
24	E	338	324	0.01
24	E	338	324	0.01
25	E	260	249	0.10
25	E	260	249	0.10
26	E	181	173	2.75
26	E	181	173	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.284
C2	0.000	0.000	1.208
C3	0.000	1.472	-0.783
C4	1.275	-0.736	-0.783
C5	-1.275	-0.736	-0.783
N6	0.000	0.000	2.397
H7	0.000	1.481	-1.884
H8	1.283	-0.741	-1.884
H9	-1.283	-0.741	-1.884
H10	-0.892	2.012	-0.430
H11	0.892	2.012	-0.430
H12	2.188	-0.233	-0.430
H13	1.296	-1.779	-0.430
H14	-1.296	-1.779	-0.430
H15	-2.188	-0.233	-0.430

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4920	1.5546	1.5546	1.5546	2.6812	2.1808	2.1808	2.1808	2.2055	2.2055	2.2055	2.2055	2.2055	2.2055
C2	1.4920		2.4761	2.4761	2.4761	1.1892	3.4290	3.4290	3.4290	2.7435	2.7435	2.7435	2.7435	2.7435	2.7435
C3	1.5546	2.4761		2.5502	2.5502	3.5043	1.1017	2.7851	2.7851	1.1005	1.1005	2.7966	3.5174	3.5174	2.7966
C4	1.5546	2.4761	2.5502		2.5502	3.5043	2.7851	1.1017	2.7851	3.5174	2.7966	1.1005	1.1005	2.7966	3.5174
C5	1.5546	2.4761	2.5502	2.5502		3.5043	2.7851	2.7851	1.1017	2.7966	3.5174	3.5174	2.7966	1.1005	1.1005
N6	2.6812	1.1892	3.5043	3.5043	3.5043		4.5306	4.5306	4.5306	3.5829	3.5829	3.5829	3.5829	3.5829	3.5829
H7	2.1808	3.4290	1.1017	2.7851	2.7851	4.5306		2.5657	2.5657	1.7866	1.7866	3.1372	3.7975	3.7975	3.1372
H8	2.1808	3.4290	2.7851	1.1017	2.7851	4.5306	2.5657		2.5657	3.7975	3.1372	1.7866	1.7866	3.1372	3.7975
H9	2.1808	3.4290	2.7851	2.7851	1.1017	4.5306	2.5657	2.5657		3.1372	3.7975	3.7975	3.1372	1.7866	1.7866
H10	2.2055	2.7435	1.1005	3.5174	2.7966	3.5829	1.7866	3.7975	3.1372		1.7846	3.8116	4.3765	3.8116	2.5919
H11	2.2055	2.7435	1.1005	2.7966	3.5174	3.5829	1.7866	3.1372	3.7975	1.7846		2.5919	3.8116	4.3765	3.8116
H12	2.2055	2.7435	2.7966	1.1005	3.5174	3.5829	3.1372	1.7866	3.7975	3.8116	2.5919		1.7846	3.8116	4.3765
H13	2.2055	2.7435	3.5174	1.1005	2.7966	3.5829	3.7975	1.7866	3.1372	4.3765	3.8116	1.7846		2.5919	3.8116
H14	2.2055	2.7435	3.5174	2.7966	1.1005	3.5829	3.7975	3.1372	1.7866	3.8116	4.3765	3.8116	2.5919		1.7846
H15	2.2055	2.7435	2.7966	3.5174	1.1005	3.5829	3.1372	3.7975	1.7866	2.5919	3.8116	4.3765	3.8116	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.181
C1	C3	H10	111.178	C1	C3	H11	111.178
C1	C4	H8	109.181	C1	C4	H12	111.178
C1	C4	H13	111.178	C1	C5	H9	109.181
C1	C5	H14	111.178	C1	C5	H15	111.178
C2	C1	C3	108.716	C2	C1	C4	108.716
C2	C1	C5	108.716	C3	C1	C4	110.216
C3	C1	C5	110.216	C4	C1	C5	110.216
H7	C3	H10	108.442	H7	C3	H11	108.442
H8	C4	H12	108.442	H8	C4	H13	108.442
H9	C5	H14	108.442	H9	C5	H15	108.442
H10	C3	H11	108.340	H12	C4	H13	108.340
H14	C5	H15	108.340

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

using model chemistry: B1B95/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	0.260
2	C	-0.708
3	C	-0.489
4	C	-0.489
5	C	-0.489
6	N	0.399
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173

	x	y	z
x	7.259	0.000	0.000
y	0.000	7.262	-0.001
z	0.000	-0.001	9.445

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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