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	hartrees
Energy at 0K	-285.042074
Energy at 298.15K	-285.048406
Nuclear repulsion energy	221.644118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3197	0.27
2	A	3191	3172	0.06
3	A	3088	3070	3.97
4	A	3050	3032	8.37
5	A	2980	2963	15.62
6	A	1566	1557	25.71
7	A	1454	1445	4.19
8	A	1440	1431	27.74
9	A	1403	1395	7.40
10	A	1384	1376	19.56
11	A	1336	1329	0.66
12	A	1245	1238	1.07
13	A	1108	1102	17.39
14	A	1037	1031	10.99
15	A	1010	1004	3.16
16	A	997	991	1.94
17	A	942	937	1.26
18	A	908	903	0.74
19	A	861	856	20.92
20	A	824	819	0.06
21	A	754	749	36.56
22	A	649	645	4.33
23	A	643	639	0.13
24	A	599	596	2.96
25	A	324	323	6.05
26	A	264	263	5.00
27	A	136	135	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.137	0.022	-0.000
H2	2.539	0.541	0.894
H3	2.509	-1.019	-0.001
H4	2.539	0.542	-0.893
C5	-1.492	0.579	0.000
O6	-1.387	-0.770	-0.000
N7	-0.027	-1.118	0.000
C8	0.641	0.032	-0.000
C9	-0.250	1.155	0.000
H10	0.000	2.220	-0.000
H11	-2.513	0.975	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1089	1.1056	1.1089	3.6719	3.6123	2.4467	1.4968	2.6426	3.0651	4.7471
H2	1.1089		1.7988	1.7876	4.1289	4.2344	3.1837	2.1591	2.9922	3.1717	5.1487
H3	1.1056	1.7988		1.7988	4.3083	3.9037	2.5382	2.1434	3.5127	4.0965	5.4033
H4	1.1089	1.7876	1.7988		4.1288	4.2346	3.1844	2.1592	2.9917	3.1708	5.1485
C5	3.6719	4.1289	4.3083	4.1288		1.3535	2.2415	2.2018	1.3695	2.2181	1.0951
O6	3.6123	4.2344	3.9037	4.2346	1.3535		1.4031	2.1803	2.2365	3.2963	2.0769
N7	2.4467	3.1837	2.5382	3.1844	2.2415	1.4031		1.3295	2.2842	3.3377	3.2492
C8	1.4968	2.1591	2.1434	2.1592	2.2018	2.1803	1.3295		1.4338	2.2798	3.2918
C9	2.6426	2.9922	3.5127	2.9917	1.3695	2.2365	2.2842	1.4338		1.0933	2.2706
H10	3.0651	3.1717	4.0965	3.1708	2.2181	3.2963	3.3377	2.2798	1.0933		2.8053
H11	4.7471	5.1487	5.4033	5.1485	1.0951	2.0769	3.2492	3.2918	2.2706	2.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.805	C1	C8	C9	128.749
H2	C1	H3	108.635	H2	C1	H4	107.412
H2	C1	C8	111.036	H3	C1	H4	108.639
H3	C1	C8	109.991	H4	C1	C8	111.039
C5	O6	N7	108.797	C5	C9	C8	103.496
C5	C9	H10	128.136	O6	C5	C9	110.437
O6	C5	H11	115.635	O6	N7	C8	105.824
N7	C8	C9	111.447	C8	C9	H10	128.368
C9	C5	H11	133.929

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: PBEPBE/cc-pVDZ

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	0.006
2	H	0.057
3	H	0.050
4	H	0.057
5	C	0.188
6	O	-0.116
7	N	-0.135
8	C	0.024
9	C	-0.139
10	H	-0.016
11	H	0.023

	x	y	z	Total
	0.477	2.618	0.000	2.661
CHELPG
AIM
ESP

	x	y	z
x	9.931	-0.267	0.000
y	-0.267	7.584	0.000
z	0.000	0.000	4.225

<r²>	138.261
(<r²>)^1/2	11.758

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)