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	hartrees
Energy at 0K	-285.279356
Energy at 298.15K	-285.285691
HF Energy	-285.279356
Nuclear repulsion energy	224.468434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3157	0.05
2	A	3292	3136	2.69
3	A	3184	3033	7.81
4	A	3153	3003	5.65
5	A	3079	2933	13.30
6	A	1677	1598	40.39
7	A	1564	1490	56.68
8	A	1502	1430	9.19
9	A	1481	1411	10.07
10	A	1429	1361	1.28
11	A	1398	1332	9.88
12	A	1295	1234	27.19
13	A	1233	1175	11.31
14	A	1070	1020	2.90
15	A	1070	1019	3.12
16	A	1041	991	13.59
17	A	1029	980	0.76
18	A	967	921	8.71
19	A	939	895	14.90
20	A	910	867	5.69
21	A	792	754	48.66
22	A	671	639	0.25
23	A	653	622	0.43
24	A	651	620	2.06
25	A	341	325	2.59
26	A	250	238	2.92
27	A	35	33	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	0.012	0.000
H2	2.452	-0.527	-0.885
H3	2.546	1.010	-0.000
H4	2.452	-0.526	0.885
C5	0.620	0.114	-0.000
O6	-0.065	-1.043	0.000
N7	-1.429	-0.789	-0.000
C8	-1.527	0.515	0.000
H9	-2.513	0.961	0.000
C10	-0.259	1.150	-0.000
H11	-0.036	2.206	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0935	1.0913	1.0935	1.4862	2.4113	3.6221	3.6649	4.7120	2.6219	3.0638
H2	1.0935		1.7756	1.7697	2.1329	2.7176	3.9897	4.2079	5.2580	3.3088	3.8005
H3	1.0913	1.7756		1.7756	2.1238	3.3213	4.3632	4.1029	5.0586	2.8083	2.8455
H4	1.0935	1.7697	1.7756		2.1329	2.7180	3.9899	4.2078	5.2579	3.3086	3.8001
C5	1.4862	2.1329	2.1238	2.1329		1.3446	2.2396	2.1848	3.2454	1.3594	2.1927
O6	2.4113	2.7176	3.3213	2.7180	1.3446		1.3877	2.1372	3.1634	2.2022	3.2490
N7	3.6221	3.9897	4.3632	3.9899	2.2396	1.3877		1.3083	2.0582	2.2653	3.3030
C8	3.6649	4.2079	4.1029	4.2078	2.1848	2.1372	1.3083		1.0813	1.4183	2.2540
H9	4.7120	5.2580	5.0586	5.2579	3.2454	3.1634	2.0582	1.0813		2.2615	2.7716
C10	2.6219	3.3088	2.8083	3.3086	1.3594	2.2022	2.2653	1.4183	2.2615		1.0786
H11	3.0638	3.8005	2.8455	3.8001	2.1927	3.2490	3.3030	2.2540	2.7716	1.0786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.733	C1	C5	C10	134.209
H2	C1	H3	108.726	H2	C1	H4	108.039
H2	C1	C5	110.629	H3	C1	H4	108.725
H3	C1	C5	110.029	H4	C1	C5	110.630
C5	O6	N7	110.094	C5	C10	C8	103.704
C5	C10	H11	127.776	O6	C5	C10	109.058
O6	N7	C8	104.841	N7	C8	H9	118.621
N7	C8	C10	112.303	C8	C10	H11	128.520
H9	C8	C10	129.076

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.614
2	H	0.193
3	H	0.177
4	H	0.193
5	C	0.007
6	O	-0.042
7	N	-0.265
8	C	-0.154
9	H	0.180
10	C	0.150
11	H	0.176

	x	y	z	Total
	2.061	2.774	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	9.938	-0.299	0.000
y	-0.299	8.150	0.000
z	0.000	0.000	5.431

<r²>	135.462
(<r²>)^1/2	11.639

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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