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	hartrees
Energy at 0K	-51.429155
Energy at 298.15K	-51.435496
Nuclear repulsion energy	115.450755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3158	0.82
2	A	3249	3137	0.25
3	A	3152	3044	14.41
4	A	3119	3012	24.13
5	A	3057	2952	22.24
6	A	1609	1554	31.28
7	A	1496	1445	11.93
8	A	1484	1433	9.98
9	A	1479	1428	7.92
10	A	1444	1394	42.72
11	A	1404	1356	1.88
12	A	1277	1233	1.65
13	A	1146	1107	22.48
14	A	1073	1036	10.06
15	A	1050	1014	4.55
16	A	1019	984	1.56
17	A	969	935	1.21
18	A	917	885	9.08
19	A	884	854	22.55
20	A	876	846	1.93
21	A	803	776	73.02
22	A	649	627	0.13
23	A	645	623	6.16
24	A	590	570	4.89
25	A	322	311	6.62
26	A	269	260	6.03
27	A	119	115	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.137	0.020	0.000
H2	2.523	0.541	0.893
H3	2.515	-1.013	-0.000
H4	2.523	0.542	-0.892
C5	-1.531	0.571	-0.000
O6	-1.420	-0.779	0.000
N7	-0.048	-1.130	-0.000
C8	0.619	0.019	0.000
C9	-0.280	1.158	-0.000
H10	-0.031	2.217	-0.000
H11	-2.548	0.963	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1035	1.1006	1.1035	3.7088	3.6460	2.4689	1.5181	2.6718	3.0869	4.7784
H2	1.1035		1.7931	1.7851	4.1510	4.2535	3.1936	2.1669	3.0060	3.1828	5.1657
H3	1.1006	1.7931		1.7930	4.3452	3.9425	2.5657	2.1594	3.5400	4.1138	5.4348
H4	1.1035	1.7851	1.7930		4.1510	4.2536	3.1937	2.1669	3.0059	3.1825	5.1657
C5	3.7088	4.1510	4.3452	4.1510		1.3550	2.2565	2.2192	1.3814	2.2269	1.0897
O6	3.6460	4.2535	3.9425	4.2536	1.3550		1.4165	2.1901	2.2483	3.3032	2.0751
N7	2.4689	3.1936	2.5657	3.1937	2.2565	1.4165		1.3285	2.2998	3.3473	3.2600
C8	1.5181	2.1669	2.1594	2.1669	2.2192	2.1901	1.3285		1.4510	2.2922	3.3039
C9	2.6718	3.0060	3.5400	3.0059	1.3814	2.2483	2.2998	1.4510		1.0881	2.2757
H10	3.0869	3.1828	4.1138	3.1825	2.2269	3.3032	3.3473	2.2922	1.0881		2.8117
H11	4.7784	5.1657	5.4348	5.1657	1.0897	2.0751	3.2600	3.3039	2.2757	2.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.146	C1	C8	C9	128.260
H2	C1	H3	108.878	H2	C1	H4	107.967
H2	C1	C8	110.494	H3	C1	H4	108.875
H3	C1	C8	110.075	H4	C1	C8	110.496
C5	O6	N7	108.988	C5	C9	C8	103.133
C5	C9	H10	128.388	O6	C5	C9	110.484
O6	C5	H11	115.742	O6	N7	C8	105.800
N7	C8	C9	111.594	C8	C9	H10	128.479
C9	C5	H11	133.773

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	-0.344
2	H	0.150
3	H	0.185
4	H	0.150
5	C	-0.440
6	O	-0.061
7	N	0.163
8	C	-0.543
9	C	0.096
10	H	0.343
11	H	0.302

	x	y	z	Total
	0.670	3.084	0.000	3.155
CHELPG
AIM
ESP

	x	y	z
x	9.638	-0.086	0.003
y	-0.086	7.507	-0.003
z	0.003	-0.003	4.336

<r²>	113.965
(<r²>)^1/2	10.675

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)