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	hartrees
Energy at 0K	-51.375681
Energy at 298.15K	-51.382031
Nuclear repulsion energy	116.533856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3154	0.16
2	A	3257	3117	3.21
3	A	3194	3058	13.14
4	A	3163	3028	12.63
5	A	3089	2957	14.88
6	A	1668	1597	39.75
7	A	1549	1483	47.55
8	A	1481	1418	8.10
9	A	1468	1406	10.20
10	A	1408	1348	3.10
11	A	1384	1324	9.06
12	A	1292	1237	23.68
13	A	1205	1154	11.47
14	A	1056	1011	1.24
15	A	1049	1004	7.02
16	A	1025	981	20.45
17	A	1010	967	3.05
18	A	953	912	6.73
19	A	918	878	2.83
20	A	908	870	11.40
21	A	840	804	58.26
22	A	654	626	0.27
23	A	637	610	2.26
24	A	631	604	0.17
25	A	319	305	2.31
26	A	249	239	2.96
27	A	100	96	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	0.014	0.000
H2	2.480	-0.529	-0.890
H3	2.564	1.021	-0.000
H4	2.480	-0.528	0.891
C5	0.623	0.112	-0.000
O6	-0.065	-1.052	0.000
N7	-1.429	-0.803	-0.000
C8	-1.547	0.514	0.000
H9	-2.547	0.947	0.000
C10	-0.269	1.174	-0.000
H11	-0.045	2.237	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1016	1.0984	1.1016	1.5053	2.4356	3.6470	3.7058	4.7647	2.6596	3.1066
H2	1.1016		1.7892	1.7811	2.1568	2.7463	4.0186	4.2539	5.3146	3.3532	3.8494
H3	1.0984	1.7892		1.7892	2.1432	3.3477	4.3900	4.1420	5.1120	2.8366	2.8786
H4	1.1016	1.7811	1.7892		2.1568	2.7466	4.0187	4.2538	5.3144	3.3531	3.8491
C5	1.5053	2.1568	2.1432	2.1568		1.3518	2.2470	2.2068	3.2785	1.3861	2.2274
O6	2.4356	2.7463	3.3477	2.7466	1.3518		1.3868	2.1557	3.1869	2.2344	3.2887
N7	3.6470	4.0186	4.3900	4.0187	2.2470	1.3868		1.3221	2.0766	2.2921	3.3402
C8	3.7058	4.2539	4.1420	4.2538	2.2068	2.1557	1.3221		1.0902	1.4386	2.2857
H9	4.7647	5.3146	5.1120	5.3144	3.2785	3.1869	2.0766	1.0902		2.2902	2.8153
C10	2.6596	3.3532	2.8366	3.3531	1.3861	2.2344	2.2921	1.4386	2.2902		1.0867
H11	3.1066	3.8494	2.8786	3.8491	2.2274	3.2887	3.3402	2.2857	2.8153	1.0867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.857	C1	C5	C10	133.758
H2	C1	H3	108.837	H2	C1	H4	107.885
H2	C1	C5	110.701	H3	C1	H4	108.837
H3	C1	C5	109.821	H4	C1	C5	110.702
C5	O6	N7	110.259	C5	C10	C8	102.733
C5	C10	H11	128.114	O6	C5	C10	109.385
O6	N7	C8	105.437	N7	C8	H9	118.503
N7	C8	C10	112.186	C8	C10	H11	129.153
H9	C8	C10	129.311

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

using model chemistry: B1B95/CEP-31G*

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	-0.288
2	H	0.160
3	H	0.166
4	H	0.160
5	C	-0.412
6	O	-0.001
7	N	0.102
8	C	-0.621
9	H	0.306
10	C	0.086
11	H	0.342

	x	y	z	Total
	2.003	2.634	0.000	3.309
CHELPG
AIM
ESP

	x	y	z
x	9.528	-0.347	0.000
y	-0.347	7.380	-0.000
z	0.000	-0.000	4.265

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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