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	hartrees
Energy at 0K	-285.151034
Energy at 298.15K	-285.157413
Nuclear repulsion energy	221.727705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3187	0.23
2	A	3313	3160	1.93
3	A	3186	3038	7.29
4	A	3152	3006	6.49
5	A	3078	2936	9.93
6	A	1668	1591	41.46
7	A	1527	1456	16.90
8	A	1521	1451	28.74
9	A	1517	1447	11.99
10	A	1463	1395	2.76
11	A	1375	1312	7.08
12	A	1264	1205	20.97
13	A	1242	1184	13.92
14	A	1105	1054	8.29
15	A	1082	1032	5.51
16	A	1043	994	3.46
17	A	982	936	5.64
18	A	939	896	4.28
19	A	937	894	5.90
20	A	842	803	45.59
21	A	814	776	13.48
22	A	664	634	0.34
23	A	653	623	0.88
24	A	622	593	1.31
25	A	331	316	3.05
26	A	252	241	3.36
27	A	95	91	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.115	0.015	0.000
H2	2.470	-0.525	-0.882
H3	2.558	1.011	-0.000
H4	2.470	-0.524	0.882
C5	0.638	0.111	-0.000
O6	-0.060	-1.073	-0.000
N7	-1.479	-0.782	0.000
C8	-1.530	0.538	-0.000
H9	-2.497	1.015	0.000
C10	-0.246	1.150	-0.000
H11	-0.024	2.201	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0934	1.0902	1.0934	1.4794	2.4324	3.6808	3.6823	4.7186	2.6194	3.0579
H2	1.0934		1.7731	1.7636	2.1301	2.7356	4.0545	4.2324	5.2746	3.3108	3.7986
H3	1.0902	1.7731		1.7731	2.1204	3.3470	4.4171	4.1155	5.0546	2.8077	2.8425
H4	1.0934	1.7636	1.7731		2.1301	2.7359	4.0547	4.2324	5.2745	3.3106	3.7981
C5	1.4794	2.1301	2.1204	2.1301		1.3748	2.2975	2.2105	3.2630	1.3647	2.1932
O6	2.4324	2.7356	3.3470	2.7359	1.3748		1.4479	2.1813	3.2090	2.2307	3.2751
N7	3.6808	4.0545	4.4171	4.0547	2.2975	1.4479		1.3213	2.0655	2.2912	3.3195
C8	3.6823	4.2324	4.1155	4.2324	2.2105	2.1813	1.3213		1.0776	1.4220	2.2443
H9	4.7186	5.2746	5.0546	5.2745	3.2630	3.2090	2.0655	1.0776		2.2544	2.7431
C10	2.6194	3.3108	2.8077	3.3106	1.3647	2.2307	2.2912	1.4220	2.2544		1.0753
H11	3.0579	3.7986	2.8425	3.7981	2.1932	3.2751	3.3195	2.2443	2.7431	1.0753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.861	C1	C5	C10	134.103
H2	C1	H3	108.586	H2	C1	H4	107.512
H2	C1	C5	110.884	H3	C1	H4	108.585
H3	C1	C5	110.297	H4	C1	C5	110.885
C5	O6	N7	108.940	C5	C10	C8	104.956
C5	C10	H11	127.621	O6	C5	C10	109.036
O6	N7	C8	103.850	N7	C8	H9	118.500
N7	C8	C10	113.218	C8	C10	H11	127.423
H9	C8	C10	128.282

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

using model chemistry: B1B95/6-31G

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	-0.493
2	H	0.201
3	H	0.180
4	H	0.201
5	C	0.290
6	O	-0.430
7	N	-0.125
8	C	-0.024
9	H	0.205
10	C	-0.187
11	H	0.181

	x	y	z	Total
	2.035	3.172	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	9.249	-0.392	0.000
y	-0.392	7.148	0.000
z	0.000	0.000	3.597

<r²>	137.660
(<r²>)^1/2	11.733

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

using model chemistry: B1B95/6-31G

States and conformations

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