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	hartrees
Energy at 0K	-285.307518
Energy at 298.15K	-285.313943
Nuclear repulsion energy	225.119061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3154	0.67
2	A	3253	3118	5.29
3	A	3162	3031	10.38
4	A	3125	2996	9.93
5	A	3063	2936	14.71
6	A	1666	1597	38.01
7	A	1545	1481	47.04
8	A	1502	1440	9.36
9	A	1489	1427	9.94
10	A	1422	1363	1.53
11	A	1391	1333	7.95
12	A	1281	1228	25.36
13	A	1221	1170	10.17
14	A	1067	1023	3.58
15	A	1064	1019	3.35
16	A	1033	990	11.33
17	A	1017	975	1.59
18	A	954	914	7.77
19	A	924	886	17.12
20	A	901	864	5.40
21	A	807	774	39.55
22	A	667	640	0.37
23	A	653	626	2.05
24	A	648	621	0.82
25	A	331	318	2.27
26	A	252	242	2.63
27	A	103	99	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.015	-0.000
H2	2.448	-0.524	-0.880
H3	2.538	1.008	-0.001
H4	2.448	-0.523	0.881
C5	0.616	0.111	-0.000
O6	-0.065	-1.044	0.000
N7	-1.421	-0.786	0.000
C8	-1.522	0.513	-0.000
H9	-2.507	0.957	-0.000
C10	-0.258	1.149	0.000
H11	-0.037	2.203	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0916	1.0883	1.0916	1.4795	2.4035	3.6039	3.6489	4.6953	2.6104	3.0534
H2	1.0916		1.7690	1.7609	2.1292	2.7133	3.9768	4.1968	5.2462	3.3014	3.7930
H3	1.0883	1.7690		1.7690	2.1204	3.3141	4.3461	4.0895	5.0448	2.7996	2.8384
H4	1.0916	1.7609	1.7690		2.1292	2.7136	3.9771	4.1967	5.2461	3.3011	3.7925
C5	1.4795	2.1292	2.1204	2.1292		1.3405	2.2259	2.1758	3.2359	1.3574	2.1914
O6	2.4035	2.7133	3.3141	2.7136	1.3405		1.3803	2.1322	3.1568	2.2008	3.2462
N7	3.6039	3.9768	4.3461	3.9771	2.2259	1.3803		1.3028	2.0532	2.2568	3.2929
C8	3.6489	4.1968	4.0895	4.1967	2.1758	2.1322	1.3028		1.0804	1.4142	2.2488
H9	4.6953	5.2462	5.0448	5.2461	3.2359	3.1568	2.0532	1.0804		2.2566	2.7659
C10	2.6104	3.3014	2.7996	3.3011	1.3574	2.2008	2.2568	1.4142	2.2566		1.0768
H11	3.0534	3.7930	2.8384	3.7925	2.1914	3.2462	3.2929	2.2488	2.7659	1.0768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.837	C1	C5	C10	133.847
H2	C1	H3	108.489	H2	C1	H4	107.531
H2	C1	C5	110.914	H3	C1	H4	108.488
H3	C1	C5	110.403	H4	C1	C5	110.915
C5	O6	N7	109.782	C5	C10	C8	103.432
C5	C10	H11	128.019	O6	C5	C10	109.316
O6	N7	C8	105.210	N7	C8	H9	118.685
N7	C8	C10	112.259	C8	C10	H11	128.549
H9	C8	C10	129.056

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: B1B95/6-311G*

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	-0.701
2	H	0.252
3	H	0.242
4	H	0.252
5	C	0.334
6	O	-0.222
7	N	-0.137
8	C	-0.014
9	H	0.226
10	C	-0.447
11	H	0.214

	x	y	z	Total
	1.905	2.589	0.000	3.215
CHELPG
AIM
ESP

	x	y	z
x	9.572	-0.417	0.000
y	-0.417	7.431	0.000
z	0.000	0.000	4.378

<r²>	134.509
(<r²>)^1/2	11.598

All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)