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	hartrees
Energy at 0K	-283.724189
Energy at 298.15K	-283.730965
HF Energy	-283.724189
Nuclear repulsion energy	226.884823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3117	0.29
2	A	3396	3085	5.44
3	A	3274	2975	15.01
4	A	3247	2950	12.15
5	A	3187	2896	15.72
6	A	1797	1633	41.59
7	A	1694	1539	92.63
8	A	1608	1461	8.19
9	A	1595	1449	7.86
10	A	1540	1399	3.81
11	A	1496	1359	13.55
12	A	1371	1246	40.17
13	A	1310	1190	17.62
14	A	1165	1059	2.18
15	A	1139	1035	10.73
16	A	1110	1009	11.81
17	A	1093	994	0.08
18	A	1046	950	17.38
19	A	1036	941	4.32
20	A	1007	915	23.47
21	A	876	796	53.65
22	A	702	638	1.90
23	A	701	637	0.64
24	A	692	629	1.44
25	A	363	330	2.80
26	A	275	250	2.70
27	A	133	121	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.074	0.012	0.001
H2	-2.445	-0.180	1.004
H3	-2.467	0.961	-0.344
H4	-2.432	-0.778	-0.654
C5	-0.611	0.051	-0.002
O6	0.143	-1.057	-0.001
N7	1.423	-0.718	0.001
C8	1.464	0.560	0.001
H9	2.355	1.082	-0.000
C10	0.211	1.095	-0.001
H11	-0.055	2.093	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0870	1.0839	1.0861	1.4641	2.4607	3.5724	3.5806	4.5564	2.5287	2.8996
H2	1.0870		1.7666	1.7625	2.1049	2.9110	4.0318	4.1030	5.0633	3.1125	3.4473
H3	1.0839	1.7666		1.7670	2.0951	3.3164	4.2508	3.9664	4.8352	2.7026	2.6860
H4	1.0861	1.7625	1.7670		2.1048	2.6707	3.9107	4.1712	5.1768	3.3045	3.7840
C5	1.4641	2.1049	2.0951	2.1048		1.3399	2.1744	2.1362	3.1393	1.3280	2.1154
O6	2.4607	2.9110	3.3164	2.6707	1.3399		1.3242	2.0878	3.0767	2.1528	3.1554
N7	3.5724	4.0318	4.2508	3.9107	2.1744	1.3242		1.2786	2.0269	2.1813	3.1757
C8	3.5806	4.1030	3.9664	4.1712	2.1362	2.0878	1.2786		1.0323	1.3631	2.1582
H9	4.5564	5.0633	4.8352	5.1768	3.1393	3.0767	2.0269	1.0323		2.1441	2.6132
C10	2.5287	3.1125	2.7026	3.3045	1.3280	2.1528	2.1813	1.3631	2.1441		1.0322
H11	2.8996	3.4473	2.6860	3.7840	2.1154	3.1554	3.1757	2.1582	2.6132	1.0322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	122.643	C1	C5	C10	129.766
H2	C1	H3	108.936	H2	C1	H4	108.399
H2	C1	C5	110.330	H3	C1	H4	109.038
H3	C1	C5	109.727	H4	C1	C5	110.374
C5	O6	N7	109.404	C5	C10	C8	105.072
C5	C10	H11	126.883	O6	C5	C10	107.590
O6	N7	C8	106.654	N7	C8	H9	122.230
N7	C8	C10	111.279	C8	C10	H11	128.045
H9	C8	C10	126.491

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

using model chemistry: HF/TZVP

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	-0.363
2	H	0.120
3	H	0.112
4	H	0.120
5	C	0.180
6	O	-0.119
7	N	-0.061
8	C	-0.116
9	H	0.129
10	C	-0.143
11	H	0.141

	x	y	z	Total
	1.951	2.884	0.001	3.482
CHELPG
AIM
ESP

	x	y	z
x	8.941	-0.497	0.000
y	-0.497	7.595	-0.000
z	0.000	-0.000	5.064

<r²>	133.544
(<r²>)^1/2	11.556

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

using model chemistry: HF/TZVP

States and conformations

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