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	hartrees
Energy at 0K	-250.523992
Energy at 298.15K	-250.515656
HF Energy	-250.715736
Nuclear repulsion energy	226.770902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3016	26.41
2	A'	3120	3011	40.40
3	A'	3114	3005	3.30
4	A'	3046	2939	12.69
5	A'	3040	2934	15.43
6	A'	2351	2269	9.02
7	A'	1518	1465	9.11
8	A'	1499	1447	5.92
9	A'	1485	1433	0.53
10	A'	1433	1383	0.77
11	A'	1399	1350	3.42
12	A'	1270	1225	15.36
13	A'	1229	1186	5.24
14	A'	1052	1015	0.12
15	A'	937	904	0.81
16	A'	880	850	0.47
17	A'	689	665	1.21
18	A'	584	564	0.05
19	A'	374	361	0.57
20	A'	353	341	0.30
21	A'	263	254	0.16
22	A'	188	181	4.02
23	A"	3126	3016	27.07
24	A"	3122	3013	0.03
25	A"	3115	3006	2.64
26	A"	3040	2934	15.43
27	A"	1499	1447	6.01
28	A"	1485	1433	0.38
29	A"	1475	1423	0.00
30	A"	1400	1351	3.41
31	A"	1229	1186	5.28
32	A"	1053	1016	0.12
33	A"	970	936	0.00
34	A"	939	906	0.80
35	A"	584	564	0.04
36	A"	356	343	0.30
37	A"	267	257	0.13
38	A"	207	200	0.00
39	A"	188	182	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.278	0.000
C2	-0.000	-1.196	0.000
C3	-1.464	0.771	0.000
C4	0.732	0.771	1.267
C5	0.732	0.771	-1.267
N6	-0.001	-2.352	0.000
H7	-1.480	1.865	0.000
H8	0.742	1.865	1.280
H9	0.742	1.865	-1.280
H10	-1.998	0.418	-0.886
H11	-1.998	0.418	0.886
H12	0.231	0.419	2.173
H13	1.766	0.416	1.288
H14	1.766	0.416	-1.288
H15	0.231	0.419	-2.173

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4737	1.5443	1.5443	1.5443	2.6299	2.1703	2.1701	2.1701	2.1903	2.1903	2.1902	2.1902	2.1902	2.1902
C2	1.4737		2.4514	2.4516	2.4516	1.1562	3.4000	3.4000	3.4000	2.7167	2.7167	2.7178	2.7164	2.7164	2.7178
C3	1.5443	2.4514		2.5350	2.5350	3.4486	1.0945	2.7750	2.7750	1.0933	1.0933	2.7785	3.4949	3.4949	2.7785
C4	1.5443	2.4516	2.5350		2.5345	3.4489	2.7743	1.0945	2.7727	3.4950	2.7793	1.0932	1.0933	2.7791	3.4946
C5	1.5443	2.4516	2.5350	2.5345		3.4489	2.7743	2.7727	1.0945	2.7793	3.4950	3.4946	2.7791	1.0933	1.0932
N6	2.6299	1.1562	3.4486	3.4489	3.4489		4.4693	4.4694	4.4694	3.5281	3.5281	3.5296	3.5277	3.5277	3.5296
H7	2.1703	3.4000	1.0945	2.7743	2.7743	4.4693		2.5643	2.5643	1.7744	1.7744	3.1213	3.7808	3.7808	3.1213
H8	2.1701	3.4000	2.7750	1.0945	2.7727	4.4694	2.5643		2.5607	3.7809	3.1240	1.7744	1.7741	3.1214	3.7787
H9	2.1701	3.4000	2.7750	2.7727	1.0945	4.4694	2.5643	2.5607		3.1240	3.7809	3.7787	3.1214	1.7741	1.7744
H10	2.1903	2.7167	1.0933	3.4950	2.7793	3.5281	1.7744	3.7809	3.1240		1.7715	3.7855	4.3468	3.7858	2.5748
H11	2.1903	2.7167	1.0933	2.7793	3.4950	3.5281	1.7744	3.1240	3.7809	1.7715		2.5748	3.7858	4.3468	3.7855
H12	2.1902	2.7178	2.7785	1.0932	3.4946	3.5296	3.1213	1.7744	3.7787	3.7855	2.5748		1.7718	3.7862	4.3467
H13	2.1902	2.7164	3.4949	1.0933	2.7791	3.5277	3.7808	1.7741	3.1214	4.3468	3.7858	1.7718		2.5758	3.7862
H14	2.1902	2.7164	3.4949	2.7791	1.0933	3.5277	3.7808	3.1214	1.7741	3.7858	4.3468	3.7862	2.5758		1.7718
H15	2.1902	2.7178	2.7785	3.4946	1.0932	3.5296	3.1213	3.7787	1.7744	2.5748	3.7855	4.3467	3.7862	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.477
C1	C3	H10	111.159	C1	C3	H11	111.159
C1	C4	H8	109.477	C1	C4	H12	111.159
C1	C4	H13	111.159	C1	C5	H9	109.477
C1	C5	H14	111.159	C1	C5	H15	111.159
C2	C1	C3	108.495	C2	C1	C4	108.495
C2	C1	C5	108.495	C3	C1	C4	110.430
C3	C1	C5	110.430	C4	C1	C5	110.430
H7	C3	H10	108.354	H7	C3	H11	108.354
H8	C4	H12	108.354	H8	C4	H13	108.354
H9	C5	H14	108.354	H9	C5	H15	108.354
H10	C3	H11	108.249	H12	C4	H13	108.249
H14	C5	H15	108.249

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

using model chemistry: G4

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	0.094
2	C	0.268
3	C	-0.395
4	C	-0.395
5	C	-0.395
6	N	-0.342
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134

	x	y	z	Total
	0.001	3.952	0.000	3.952
CHELPG
AIM
ESP

<r²>	168.575
(<r²>)^1/2	12.984

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

using model chemistry: G4

States and conformations

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