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	hartrees
Energy at 0K	-249.127485
Energy at 298.15K	-249.137321
HF Energy	-249.127485
Nuclear repulsion energy	228.452950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	2939	68.70
2	A₁	3177	2880	16.84
3	A₁	2575	2334	19.54
4	A₁	1637	1484	10.30
5	A₁	1563	1417	1.68
6	A₁	1376	1248	20.94
7	A₁	936	848	0.23
8	A₁	722	654	3.50
9	A₁	402	365	0.75
10	A₂	3240	2937	0.00
11	A₂	1597	1447	0.00
12	A₂	1055	956	0.00
13	A₂	230	209	0.00
14	E	3246	2943	43.58
14	E	3246	2943	43.58
15	E	3234	2931	2.96
15	E	3234	2931	2.96
16	E	3169	2872	21.62
16	E	3169	2872	21.62
17	E	1620	1468	7.33
17	E	1620	1468	7.33
18	E	1606	1456	0.26
18	E	1606	1456	0.26
19	E	1531	1387	4.54
19	E	1531	1387	4.54
20	E	1345	1219	3.94
20	E	1345	1219	3.94
21	E	1147	1039	0.15
21	E	1147	1039	0.15
22	E	1013	918	0.78
22	E	1013	918	0.78
23	E	643	582	0.15
23	E	643	582	0.15
24	E	384	348	0.54
24	E	384	348	0.54
25	E	295	267	0.12
25	E	295	267	0.12
26	E	208	188	5.34
26	E	208	188	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.278
C2	0.000	0.000	1.200
C3	0.000	1.463	-0.765
C4	1.267	-0.731	-0.765
C5	-1.267	-0.731	-0.765
N6	0.000	0.000	2.322
H7	0.000	1.479	-1.846
H8	1.281	-0.739	-1.846
H9	-1.281	-0.739	-1.846
H10	-0.876	1.992	-0.413
H11	0.876	1.992	-0.413
H12	2.163	-0.238	-0.413
H13	1.287	-1.754	-0.413
H14	-1.287	-1.754	-0.413
H15	-2.163	-0.238	-0.413

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4783	1.5415	1.5415	1.5415	2.6001	2.1554	2.1554	2.1554	2.1803	2.1803	2.1803	2.1803	2.1803	2.1803
C2	1.4783		2.4494	2.4494	2.4494	1.1218	3.3863	3.3863	3.3863	2.7089	2.7089	2.7089	2.7089	2.7089	2.7089
C3	1.5415	2.4494		2.5335	2.5335	3.4155	1.0817	2.7677	2.7677	1.0818	1.0818	2.7738	3.4829	3.4829	2.7738
C4	1.5415	2.4494	2.5335		2.5336	3.4155	2.7677	1.0817	2.7677	3.4829	2.7738	1.0818	1.0818	2.7738	3.4829
C5	1.5415	2.4494	2.5335	2.5336		3.4155	2.7677	2.7677	1.0817	2.7738	3.4829	3.4829	2.7738	1.0818	1.0818
N6	2.6001	1.1218	3.4155	3.4155	3.4155		4.4227	4.4227	4.4227	3.4952	3.4952	3.4952	3.4952	3.4952	3.4952
H7	2.1554	3.3863	1.0817	2.7677	2.7677	4.4227		2.5615	2.5615	1.7559	1.7559	3.1111	3.7636	3.7636	3.1111
H8	2.1554	3.3863	2.7677	1.0817	2.7677	4.4227	2.5615		2.5615	3.7636	3.1111	1.7559	1.7559	3.1111	3.7636
H9	2.1554	3.3863	2.7677	2.7677	1.0817	4.4227	2.5615	2.5615		3.1111	3.7636	3.7636	3.1111	1.7559	1.7559
H10	2.1803	2.7089	1.0818	3.4829	2.7738	3.4952	1.7559	3.7636	3.1111		1.7513	3.7691	4.3261	3.7691	2.5748
H11	2.1803	2.7089	1.0818	2.7738	3.4829	3.4952	1.7559	3.1111	3.7636	1.7513		2.5748	3.7691	4.3261	3.7691
H12	2.1803	2.7089	2.7738	1.0818	3.4829	3.4952	3.1111	1.7559	3.7636	3.7691	2.5748		1.7513	3.7691	4.3261
H13	2.1803	2.7089	3.4829	1.0818	2.7738	3.4952	3.7636	1.7559	3.1111	4.3261	3.7691	1.7513		2.5748	3.7691
H14	2.1803	2.7089	3.4829	2.7738	1.0818	3.4952	3.7636	3.1111	1.7559	3.7691	4.3261	3.7691	2.5748		1.7513
H15	2.1803	2.7089	2.7738	3.4829	1.0818	3.4952	3.1111	3.7636	1.7559	2.5748	3.7691	4.3261	3.7691	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.248
C1	C3	H10	111.216	C1	C3	H11	111.216
C1	C4	H8	109.248	C1	C4	H12	111.216
C1	C4	H13	111.216	C1	C5	H9	109.248
C1	C5	H14	111.216	C1	C5	H15	111.216
C2	C1	C3	108.392	C2	C1	C4	108.392
C2	C1	C5	108.392	C3	C1	C4	110.529
C3	C1	C5	110.529	C4	C1	C5	110.529
H7	C3	H10	108.502	H7	C3	H11	108.502
H8	C4	H12	108.502	H8	C4	H13	108.502
H9	C5	H14	108.502	H9	C5	H15	108.502
H10	C3	H11	108.075	H12	C4	H13	108.075
H14	C5	H15	108.075

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

using model chemistry: HF/Def2TZVPP

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	0.427
2	C	-0.287
3	C	-0.238
4	C	-0.238
5	C	-0.238
6	N	-0.120
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.081
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081
15	H	0.081

<r²>	167.359
(<r²>)^1/2	12.937

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

using model chemistry: HF/Def2TZVPP

States and conformations

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