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	hartrees
Energy at 0K	-285.340209
Energy at 298.15K	-285.346686
Nuclear repulsion energy	225.701015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3158	0.26
2	A	3259	3119	3.25
3	A	3168	3032	6.61
4	A	3130	2995	6.05
5	A	3068	2937	11.50
6	A	1668	1596	40.67
7	A	1549	1482	48.70
8	A	1489	1425	8.37
9	A	1475	1412	7.78
10	A	1413	1352	1.24
11	A	1391	1332	8.46
12	A	1286	1231	23.60
13	A	1222	1169	8.76
14	A	1064	1019	3.09
15	A	1062	1016	3.06
16	A	1033	989	12.78
17	A	1020	976	1.97
18	A	957	916	7.52
19	A	929	889	16.32
20	A	924	884	4.43
21	A	813	778	38.25
22	A	670	641	0.38
23	A	659	631	1.28
24	A	655	627	1.88
25	A	334	320	2.09
26	A	256	245	2.22
27	A	106	101	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.015	-0.000
H2	2.441	-0.522	-0.879
H3	2.527	1.008	-0.001
H4	2.441	-0.521	0.879
C5	0.615	0.110	-0.000
O6	-0.065	-1.041	0.000
N7	-1.417	-0.783	0.000
C8	-1.519	0.512	-0.000
H9	-2.499	0.957	-0.000
C10	-0.258	1.145	0.000
H11	-0.036	2.195	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0885	1.0850	1.0885	1.4769	2.3985	3.5952	3.6416	4.6837	2.6040	3.0433
H2	1.0885		1.7661	1.7575	2.1227	2.7051	3.9648	4.1857	5.2311	3.2912	3.7796
H3	1.0850	1.7661		1.7661	2.1127	3.3040	4.3317	4.0766	5.0270	2.7883	2.8244
H4	1.0885	1.7575	1.7661		2.1227	2.7054	3.9650	4.1856	5.2310	3.2909	3.7791
C5	1.4769	2.1227	2.1127	2.1227		1.3370	2.2193	2.1712	3.2272	1.3534	2.1835
O6	2.3985	2.7051	3.3040	2.7054	1.3370		1.3766	2.1279	3.1499	2.1950	3.2362
N7	3.5952	3.9648	4.3317	3.9650	2.2193	1.3766		1.2992	2.0496	2.2499	3.2827
C8	3.6416	4.1857	4.0766	4.1856	2.1712	2.1279	1.2992		1.0768	1.4114	2.2433
H9	4.6837	5.2311	5.0270	5.2310	3.2272	3.1499	2.0496	1.0768		2.2497	2.7573
C10	2.6040	3.2912	2.7883	3.2909	1.3534	2.1950	2.2499	1.4114	2.2497		1.0728
H11	3.0433	3.7796	2.8244	3.7791	2.1835	3.2362	3.2827	2.2433	2.7573	1.0728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.853	C1	C5	C10	133.811
H2	C1	H3	108.701	H2	C1	H4	107.673
H2	C1	C5	110.760	H3	C1	H4	108.700
H3	C1	C5	110.169	H4	C1	C5	110.760
C5	O6	N7	109.728	C5	C10	C8	103.475
C5	C10	H11	127.927	O6	C5	C10	109.336
O6	N7	C8	105.320	N7	C8	H9	118.931
N7	C8	C10	112.141	C8	C10	H11	128.598
H9	C8	C10	128.927

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

using model chemistry: B1B95/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	-0.345
2	H	0.136
3	H	0.125
4	H	0.136
5	C	0.199
6	O	-0.100
7	N	-0.086
8	C	-0.089
9	H	0.144
10	C	-0.273
11	H	0.154

	x	y	z	Total
	1.933	2.497	-0.000	3.158
CHELPG
AIM
ESP

	x	y	z
x	10.077	-0.366	0.000
y	-0.366	7.840	0.000
z	0.000	0.000	5.053

<r²>	133.950
(<r²>)^1/2	11.574

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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