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	hartrees
Energy at 0K	-285.125496
Energy at 298.15K	-285.131761
Nuclear repulsion energy	222.958936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3179	0.45
2	A	3160	3138	2.80
3	A	3073	3052	6.15
4	A	3031	3010	6.21
5	A	2977	2956	12.90
6	A	1591	1580	36.99
7	A	1467	1456	38.27
8	A	1436	1426	10.10
9	A	1422	1412	7.95
10	A	1361	1351	0.51
11	A	1328	1319	6.00
12	A	1222	1214	16.55
13	A	1171	1163	9.43
14	A	1024	1017	4.97
15	A	1024	1016	2.95
16	A	991	984	8.34
17	A	962	955	1.13
18	A	909	902	9.98
19	A	866	860	4.90
20	A	852	846	12.04
21	A	771	766	36.43
22	A	647	643	0.21
23	A	633	628	1.50
24	A	626	621	1.63
25	A	326	324	1.96
26	A	243	242	2.20
27	A	87	87	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.108	0.017	0.000
H2	2.468	-0.525	-0.886
H3	2.550	1.019	-0.000
H4	2.468	-0.524	0.887
C5	0.625	0.111	-0.000
O6	-0.062	-1.060	0.000
N7	-1.444	-0.790	0.000
C8	-1.530	0.524	-0.000
H9	-2.518	0.980	-0.000
C10	-0.259	1.155	-0.000
H11	-0.031	2.214	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0994	1.0957	1.0994	1.4854	2.4216	3.6420	3.6732	4.7246	2.6258	3.0665
H2	1.0994		1.7820	1.7728	2.1414	2.7332	4.0200	4.2278	5.2829	3.3231	3.8125
H3	1.0957	1.7820		1.7820	2.1285	3.3379	4.3846	4.1102	5.0679	2.8119	2.8443
H4	1.0994	1.7728	1.7820		2.1415	2.7335	4.0201	4.2277	5.2828	3.3229	3.8121
C5	1.4854	2.1414	2.1285	2.1415		1.3569	2.2566	2.1948	3.2609	1.3682	2.2037
O6	2.4216	2.7332	3.3379	2.7335	1.3569		1.4085	2.1602	3.1926	2.2234	3.2742
N7	3.6420	4.0200	4.3846	4.0201	2.2566	1.4085		1.3171	2.0701	2.2777	3.3199
C8	3.6732	4.2278	4.1102	4.2277	2.1948	2.1602	1.3171		1.0875	1.4195	2.2592
H9	4.7246	5.2829	5.0679	5.2828	3.2609	3.1926	2.0701	1.0875		2.2659	2.7763
C10	2.6258	3.3231	2.8119	3.3229	1.3682	2.2234	2.2777	1.4195	2.2659		1.0835
H11	3.0665	3.8125	2.8443	3.8121	2.2037	3.2742	3.3199	2.2592	2.7763	1.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.782	C1	C5	C10	133.860
H2	C1	H3	108.547	H2	C1	H4	107.457
H2	C1	C5	111.001	H3	C1	H4	108.546
H3	C1	C5	110.191	H4	C1	C5	111.002
C5	O6	N7	109.362	C5	C10	C8	103.860
C5	C10	H11	127.637	O6	C5	C10	109.358
O6	N7	C8	104.802	N7	C8	H9	118.525
N7	C8	C10	112.618	C8	C10	H11	128.503
H9	C8	C10	128.857

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.282
2	H	0.117
3	H	0.107
4	H	0.117
5	C	0.184
6	O	-0.089
7	N	-0.082
8	C	-0.055
9	H	0.107
10	C	-0.237
11	H	0.112

	x	y	z	Total
	1.955	2.417	-0.000	3.108
CHELPG
AIM
ESP

	x	y	z
x	10.765	-0.360	0.000
y	-0.360	8.174	-0.000
z	0.000	-0.000	5.198

<r²>	136.730
(<r²>)^1/2	11.693

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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