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	hartrees
Energy at 0K	-285.198748
Energy at 298.15K	-285.204975
HF Energy	-285.198748
Nuclear repulsion energy	222.167681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3179	1.10
2	A	3195	3140	4.49
3	A	3099	3046	10.66
4	A	3061	3008	9.28
5	A	2997	2946	20.89
6	A	1600	1573	36.11
7	A	1476	1450	41.16
8	A	1463	1438	12.19
9	A	1451	1426	8.57
10	A	1389	1365	0.49
11	A	1335	1312	5.60
12	A	1227	1205	20.25
13	A	1184	1164	9.87
14	A	1038	1020	2.07
15	A	1035	1017	5.54
16	A	999	982	6.03
17	A	969	952	2.97
18	A	914	898	8.42
19	A	864	849	7.04
20	A	834	820	13.97
21	A	765	752	43.48
22	A	649	638	0.14
23	A	625	614	1.82
24	A	617	606	0.94
25	A	328	323	2.28
26	A	237	233	2.50
27	A	85	84	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.117	0.016	-0.000
H2	2.476	-0.524	-0.887
H3	2.555	1.020	-0.000
H4	2.476	-0.524	0.887
C5	0.629	0.111	-0.000
O6	-0.062	-1.062	-0.000
N7	-1.452	-0.793	0.000
C8	-1.537	0.527	-0.000
H9	-2.522	0.985	-0.000
C10	-0.259	1.158	0.000
H11	-0.031	2.217	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0989	1.0956	1.0989	1.4908	2.4310	3.6592	3.6894	4.7392	2.6364	3.0758
H2	1.0989		1.7827	1.7745	2.1449	2.7416	4.0356	4.2419	5.2956	3.3314	3.8195
H3	1.0956	1.7827		1.7827	2.1294	3.3441	4.3976	4.1212	5.0769	2.8171	2.8496
H4	1.0989	1.7745	1.7827		2.1449	2.7418	4.0356	4.2419	5.2957	3.3312	3.8192
C5	1.4908	2.1449	2.1294	2.1449		1.3617	2.2688	2.2056	3.2703	1.3734	2.2074
O6	2.4310	2.7416	3.3441	2.7418	1.3617		1.4160	2.1682	3.2006	2.2295	3.2797
N7	3.6592	4.0356	4.3976	4.0356	2.2688	1.4160		1.3222	2.0748	2.2869	3.3282
C8	3.6894	4.2419	4.1212	4.2419	2.2056	2.1682	1.3222		1.0865	1.4254	2.2636
H9	4.7392	5.2956	5.0769	5.2957	3.2703	3.2006	2.0748	1.0865		2.2698	2.7790
C10	2.6364	3.3314	2.8171	3.3312	1.3734	2.2295	2.2869	1.4254	2.2698		1.0829
H11	3.0758	3.8195	2.8496	3.8192	2.2074	3.2797	3.3282	2.2636	2.7790	1.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.996	C1	C5	C10	134.260
H2	C1	H3	108.599	H2	C1	H4	107.744
H2	C1	C5	110.929	H3	C1	H4	108.599
H3	C1	C5	109.960	H4	C1	C5	110.930
C5	O6	N7	110.040	C5	C10	C8	104.185
C5	C10	H11	127.495	O6	C5	C10	108.744
O6	N7	C8	104.653	N7	C8	H9	118.632
N7	C8	C10	112.379	C8	C10	H11	128.320
H9	C8	C10	128.990

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

using model chemistry: B97D3/6-31+G**

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	-0.674
2	H	0.186
3	H	0.171
4	H	0.186
5	C	0.045
6	O	-0.018
7	N	-0.247
8	C	-0.170
9	H	0.159
10	C	0.215
11	H	0.148

	x	y	z	Total
	2.067	2.713	-0.001	3.411
CHELPG
AIM
ESP

	x	y	z
x	10.765	-0.260	0.000
y	-0.260	8.527	-0.000
z	0.000	-0.000	5.623

<r²>	137.754
(<r²>)^1/2	11.737

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

using model chemistry: B97D3/6-31+G**

States and conformations

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