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	hartrees
Energy at 0K	-51.339118
Energy at 298.15K	-51.345451
Nuclear repulsion energy	113.948752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3198	0.43
2	A	3275	3171	0.45
3	A	3162	3062	17.61
4	A	3127	3028	32.63
5	A	3052	2956	24.36
6	A	1571	1522	27.89
7	A	1499	1452	15.96
8	A	1498	1451	15.71
9	A	1453	1407	18.51
10	A	1433	1387	3.12
11	A	1404	1360	22.21
12	A	1270	1230	1.10
13	A	1123	1087	15.15
14	A	1077	1043	6.31
15	A	1038	1005	17.93
16	A	1024	992	0.18
17	A	974	943	1.26
18	A	907	878	3.89
19	A	892	864	1.66
20	A	836	810	23.48
21	A	809	784	78.96
22	A	654	633	0.08
23	A	641	621	8.12
24	A	568	550	6.57
25	A	325	314	7.53
26	A	269	261	6.33
27	A	120	116	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.151	0.028	0.000
H2	2.536	0.548	0.893
H3	2.534	-1.003	-0.001
H4	2.537	0.550	-0.892
C5	-1.547	0.599	0.000
O6	-1.452	-0.790	0.000
N7	-0.031	-1.160	-0.000
C8	0.632	0.019	-0.000
C9	-0.278	1.161	-0.000
H10	-0.013	2.213	-0.000
H11	-2.554	1.004	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1033	1.1001	1.1033	3.7418	3.6942	2.4840	1.5184	2.6801	3.0752	4.8051
H2	1.1033		1.7906	1.7851	4.1806	4.3007	3.2106	2.1688	3.0158	3.1733	5.1885
H3	1.1001	1.7906		1.7906	4.3850	3.9923	2.5704	2.1597	3.5488	4.1029	5.4704
H4	1.1033	1.7851	1.7906		4.1805	4.3011	3.2112	2.1689	3.0153	3.1722	5.1884
C5	3.7418	4.1806	4.3850	4.1805		1.3917	2.3221	2.2553	1.3881	2.2267	1.0854
O6	3.6942	4.3007	3.9923	4.3011	1.3917		1.4684	2.2357	2.2765	3.3293	2.1053
N7	2.4840	3.2106	2.5704	3.2112	2.3221	1.4684		1.3529	2.3339	3.3727	3.3241
C8	1.5184	2.1688	2.1597	2.1689	2.2553	2.2357	1.3529		1.4602	2.2865	3.3352
C9	2.6801	3.0158	3.5488	3.0153	1.3881	2.2765	2.3339	1.4602		1.0847	2.2815
H10	3.0752	3.1733	4.1029	3.1722	2.2267	3.3293	3.3727	2.2865	1.0847		2.8137
H11	4.8051	5.1885	5.4704	5.1884	1.0854	2.1053	3.3241	3.3352	2.2815	2.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.680	C1	C8	C9	128.246
H2	C1	H3	108.708	H2	C1	H4	107.989
H2	C1	C8	110.633	H3	C1	H4	108.706
H3	C1	C8	110.100	H4	C1	C8	110.639
C5	O6	N7	108.533	C5	C9	C8	104.682
C5	C9	H10	128.017	O6	C5	C9	109.959
O6	C5	H11	115.854	O6	N7	C8	104.751
N7	C8	C9	112.074	C8	C9	H10	127.301
C9	C5	H11	134.187

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

using model chemistry: B3LYP/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	-0.340
2	H	0.150
3	H	0.185
4	H	0.150
5	C	-0.365
6	O	-0.153
7	N	0.164
8	C	-0.537
9	C	0.110
10	H	0.334
11	H	0.301

	x	y	z	Total
	1.077	3.735	0.000	3.887
CHELPG
AIM
ESP

	x	y	z
x	9.607	-0.069	-0.002
y	-0.069	7.491	0.001
z	-0.002	0.001	4.061

<r²>	116.394
(<r²>)^1/2	10.789

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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