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	hartrees
Energy at 0K	-250.793540
Energy at 298.15K	-250.802945
HF Energy	-250.793540
Nuclear repulsion energy	227.339736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	3006	40.28
2	A₁	3040	2942	14.54
3	A₁	2338	2262	13.94
4	A₁	1521	1472	12.10
5	A₁	1436	1389	0.99
6	A₁	1271	1230	15.01
7	A₁	878	849	0.59
8	A₁	687	665	1.13
9	A₁	378	365	0.54
10	A₂	3108	3007	0.00
11	A₂	1479	1431	0.00
12	A₂	975	943	0.00
13	A₂	209	203	0.00
14	E	3112	3011	28.08
14	E	3112	3011	28.07
15	E	3101	3001	2.53
15	E	3101	3001	2.53
16	E	3034	2936	16.11
16	E	3034	2936	16.12
17	E	1502	1454	8.44
17	E	1502	1454	8.44
18	E	1490	1441	0.36
18	E	1490	1441	0.36
19	E	1403	1358	6.20
19	E	1403	1358	6.20
20	E	1228	1188	5.16
20	E	1228	1188	5.16
21	E	1055	1021	0.16
21	E	1055	1021	0.16
22	E	936	906	0.63
22	E	936	906	0.63
23	E	587	568	0.02
23	E	587	568	0.02
24	E	357	346	0.31
24	E	357	346	0.31
25	E	267	258	0.13
25	E	267	258	0.13
26	E	187	181	4.18
26	E	187	181	4.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.278
C2	0.000	0.000	1.193
C3	0.000	1.467	-0.768
C4	1.270	-0.733	-0.768
C5	-1.270	-0.733	-0.768
N6	0.000	0.000	2.344
H7	0.000	1.481	-1.858
H8	1.283	-0.740	-1.858
H9	-1.283	-0.740	-1.858
H10	-0.882	1.999	-0.415
H11	0.882	1.999	-0.415
H12	2.172	-0.235	-0.415
H13	1.290	-1.764	-0.415
H14	-1.290	-1.764	-0.415
H15	-2.172	-0.235	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4711	1.5466	1.5466	1.5466	2.6224	2.1649	2.1649	2.1649	2.1894	2.1894	2.1894	2.1894	2.1894	2.1894
C2	1.4711		2.4489	2.4489	2.4489	1.1513	3.3908	3.3908	3.3908	2.7129	2.7129	2.7129	2.7129	2.7129	2.7129
C3	1.5466	2.4489		2.5409	2.5409	3.4406	1.0895	2.7757	2.7757	1.0893	1.0893	2.7824	3.4966	3.4966	2.7824
C4	1.5466	2.4489	2.5409		2.5409	3.4406	2.7757	1.0895	2.7757	3.4966	2.7824	1.0893	1.0893	2.7824	3.4966
C5	1.5466	2.4489	2.5409	2.5409		3.4406	2.7757	2.7757	1.0895	2.7824	3.4966	3.4966	2.7824	1.0893	1.0893
N6	2.6224	1.1513	3.4406	3.4406	3.4406		4.4550	4.4550	4.4550	3.5195	3.5195	3.5195	3.5195	3.5195	3.5195
H7	2.1649	3.3908	1.0895	2.7757	2.7757	4.4550		2.5650	2.5650	1.7687	1.7687	3.1218	3.7779	3.7779	3.1218
H8	2.1649	3.3908	2.7757	1.0895	2.7757	4.4550	2.5650		2.5650	3.7779	3.1218	1.7687	1.7687	3.1218	3.7779
H9	2.1649	3.3908	2.7757	2.7757	1.0895	4.4550	2.5650	2.5650		3.1218	3.7779	3.7779	3.1218	1.7687	1.7687
H10	2.1894	2.7129	1.0893	3.4966	2.7824	3.5195	1.7687	3.7779	3.1218		1.7649	3.7848	4.3449	3.7848	2.5799
H11	2.1894	2.7129	1.0893	2.7824	3.4966	3.5195	1.7687	3.1218	3.7779	1.7649		2.5799	3.7848	4.3449	3.7848
H12	2.1894	2.7129	2.7824	1.0893	3.4966	3.5195	3.1218	1.7687	3.7779	3.7848	2.5799		1.7649	3.7848	4.3449
H13	2.1894	2.7129	3.4966	1.0893	2.7824	3.5195	3.7779	1.7687	3.1218	4.3449	3.7848	1.7649		2.5799	3.7848
H14	2.1894	2.7129	3.4966	2.7824	1.0893	3.5195	3.7779	3.1218	1.7687	3.7848	4.3449	3.7848	2.5799		1.7649
H15	2.1894	2.7129	2.7824	3.4966	1.0893	3.5195	3.1218	3.7779	1.7687	2.5799	3.7848	4.3449	3.7848	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.196
C1	C3	H10	111.138	C1	C3	H11	111.138
C1	C4	H8	109.196	C1	C4	H12	111.138
C1	C4	H13	111.138	C1	C5	H9	109.196
C1	C5	H14	111.138	C1	C5	H15	111.138
C2	C1	C3	108.463	C2	C1	C4	108.463
C2	C1	C5	108.463	C3	C1	C4	110.460
C3	C1	C5	110.460	C4	C1	C5	110.460
H7	C3	H10	108.539	H7	C3	H11	108.539
H8	C4	H12	108.539	H8	C4	H13	108.539
H9	C5	H14	108.539	H9	C5	H15	108.539
H10	C3	H11	108.217	H12	C4	H13	108.218
H14	C5	H15	108.218

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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