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	hartrees
Energy at 0K	-283.701153
Energy at 298.15K	-283.707944
Nuclear repulsion energy	226.839800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3111	0.30
2	A	3391	3081	7.32
3	A	3271	2972	16.52
4	A	3244	2948	14.56
5	A	3184	2892	16.38
6	A	1803	1638	41.23
7	A	1701	1545	89.57
8	A	1606	1459	7.51
9	A	1593	1447	7.71
10	A	1537	1396	4.38
11	A	1499	1362	13.80
12	A	1371	1246	40.84
13	A	1311	1191	13.42
14	A	1165	1059	3.59
15	A	1145	1040	11.53
16	A	1112	1010	12.71
17	A	1096	996	0.15
18	A	1052	956	15.82
19	A	1039	944	2.85
20	A	1009	916	23.47
21	A	893	811	49.14
22	A	713	648	2.34
23	A	703	639	0.79
24	A	700	636	2.09
25	A	360	327	2.84
26	A	277	252	3.03
27	A	133	121	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.091	0.010	0.000
H2	2.430	-0.529	-0.878
H3	2.533	0.998	-0.000
H4	2.430	-0.529	0.878
C5	0.606	0.109	-0.000
O6	-0.071	-1.027	-0.000
N7	-1.406	-0.774	0.000
C8	-1.523	0.499	0.000
H9	-2.501	0.938	-0.000
C10	-0.250	1.144	-0.000
H11	-0.030	2.189	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0846	1.0822	1.0846	1.4887	2.3982	3.5847	3.6473	4.6850	2.6014	3.0410
H2	1.0846		1.7646	1.7561	2.1226	2.6972	3.9436	4.1781	5.2191	3.2793	3.7699
H3	1.0822	1.7646		1.7645	2.1221	3.2986	4.3194	4.0863	5.0339	2.7864	2.8257
H4	1.0846	1.7561	1.7645		2.1226	2.6974	3.9437	4.1780	5.2190	3.2791	3.7696
C5	1.4887	2.1226	2.1221	2.1226		1.3222	2.1975	2.1645	3.2156	1.3433	2.1755
O6	2.3982	2.6972	3.2986	2.6974	1.3222		1.3594	2.1065	3.1250	2.1786	3.2167
N7	3.5847	3.9436	4.3194	3.9437	2.1975	1.3594		1.2779	2.0315	2.2396	3.2673
C8	3.6473	4.1781	4.0863	4.1780	2.1645	2.1065	1.2779		1.0719	1.4273	2.2556
H9	4.6850	5.2191	5.0339	5.2190	3.2156	3.1250	2.0315	1.0719		2.2604	2.7699
C10	2.6014	3.2793	2.7864	3.2791	1.3433	2.1786	2.2396	1.4273	2.2604		1.0681
H11	3.0410	3.7699	2.8257	3.7696	2.1755	3.2167	3.2673	2.2556	2.7699	1.0681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.997	C1	C5	C10	133.374
H2	C1	H3	109.051	H2	C1	H4	108.104
H2	C1	C5	110.162	H3	C1	H4	109.049
H3	C1	C5	110.268	H4	C1	C5	110.161
C5	O6	N7	110.051	C5	C10	C8	102.701
C5	C10	H11	128.528	O6	C5	C10	109.629
O6	N7	C8	105.972	N7	C8	H9	119.411
N7	C8	C10	111.647	C8	C10	H11	128.772
H9	C8	C10	128.941

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

using model chemistry: HF/6-311G**

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	-0.177
2	H	0.126
3	H	0.110
4	H	0.126
5	C	0.301
6	O	-0.318
7	N	-0.146
8	C	0.161
9	H	0.121
10	C	-0.414
11	H	0.109

	x	y	z	Total
	1.896	2.836	0.000	3.411
CHELPG
AIM
ESP

	x	y	z
x	8.713	-0.532	0.000
y	-0.532	7.205	0.000
z	0.000	0.000	4.316

<r²>	133.505
(<r²>)^1/2	11.554

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

using model chemistry: HF/6-311G**

States and conformations

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