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	hartrees
Energy at 0K	-50.045801
Energy at 298.15K	-50.052512
Nuclear repulsion energy	116.655707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3148	0.54
2	A	3424	3124	4.63
3	A	3282	2995	21.88
4	A	3259	2974	17.99
5	A	3173	2896	22.19
6	A	1757	1603	50.25
7	A	1647	1503	62.10
8	A	1625	1483	15.70
9	A	1615	1474	11.21
10	A	1564	1427	0.33
11	A	1458	1331	7.37
12	A	1343	1226	34.34
13	A	1302	1188	30.12
14	A	1189	1085	5.03
15	A	1123	1025	6.23
16	A	1121	1023	5.52
17	A	1052	960	11.57
18	A	1033	943	3.63
19	A	1014	925	10.61
20	A	965	881	32.32
21	A	912	833	71.39
22	A	692	632	2.26
23	A	692	631	0.99
24	A	660	602	0.50
25	A	349	319	4.20
26	A	267	244	4.22
27	A	122	111	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-2.092	0.030	-0.000
H2	-2.438	-0.506	0.878
H3	-2.527	1.021	-0.001
H4	-2.438	-0.507	-0.877
C5	-0.597	0.118	0.000
O6	0.093	-1.060	-0.000
N7	1.487	-0.800	0.000
C8	1.586	0.504	-0.000
H9	2.555	0.955	-0.000
C10	0.294	1.148	-0.000
H11	0.090	2.195	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0846	1.0826	1.0846	1.4977	2.4425	3.6745	3.7092	4.7391	2.6353	3.0739
H2	1.0846		1.7640	1.7544	2.1325	2.7357	4.0326	4.2408	5.2762	3.3118	3.8017
H3	1.0826	1.7640		1.7640	2.1307	3.3466	4.4084	4.1460	5.0832	2.8240	2.8682
H4	1.0846	1.7544	1.7640		2.1324	2.7350	4.0321	4.2408	5.2762	3.3121	3.8023
C5	1.4977	2.1325	2.1307	2.1324		1.3660	2.2779	2.2175	3.2619	1.3618	2.1870
O6	2.4425	2.7357	3.3466	2.7350	1.3660		1.4178	2.1625	3.1818	2.2174	3.2549
N7	3.6745	4.0326	4.4084	4.0321	2.2779	1.4178		1.3084	2.0551	2.2849	3.3049
C8	3.7092	4.2408	4.1460	4.2408	2.2175	2.1625	1.3084		1.0689	1.4441	2.2577
H9	4.7391	5.2762	5.0832	5.2762	3.2619	3.1818	2.0551	1.0689		2.2699	2.7596
C10	2.6353	3.3118	2.8240	3.3121	1.3618	2.2174	2.2849	1.4441	2.2699		1.0662
H11	3.0739	3.8017	2.8682	3.8023	2.1870	3.2549	3.3049	2.2577	2.7596	1.0662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.979	C1	C5	C10	134.262
H2	C1	H3	108.967	H2	C1	H4	107.947
H2	C1	C5	110.309	H3	C1	H4	108.969
H3	C1	C5	110.294	H4	C1	C5	110.302
C5	O6	N7	109.810	C5	C10	C8	104.389
C5	C10	H11	128.102	O6	C5	C10	108.760
O6	N7	C8	104.910	N7	C8	H9	119.307
N7	C8	C10	112.132	C8	C10	H11	127.510
H9	C8	C10	128.562

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

using model chemistry: HF/CEP-121G

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	-0.595
2	H	0.190
3	H	0.177
4	H	0.190
5	C	0.275
6	O	-0.322
7	N	0.097
8	C	-0.294
9	H	0.218
10	C	-0.172
11	H	0.236

	x	y	z	Total
	-1.990	3.656	0.000	4.162
CHELPG
AIM
ESP

	x	y	z
x	8.905	0.558	-0.000
y	0.558	7.457	0.000
z	-0.000	0.000	4.479

<r²>	112.474
(<r²>)^1/2	10.605

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

using model chemistry: HF/CEP-121G

States and conformations

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