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	hartrees
Energy at 0K	-284.528437
Energy at 298.15K	-284.534928
HF Energy	-283.629301
Nuclear repulsion energy	223.525026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3140	0.31
2	A	3325	3120	0.03
3	A	3212	3014	5.18
4	A	3182	2986	11.41
5	A	3113	2921	12.03
6	A	1696	1592	20.19
7	A	1571	1474	8.89
8	A	1549	1453	5.46
9	A	1541	1446	8.67
10	A	1509	1416	47.08
11	A	1467	1377	1.30
12	A	1338	1255	1.06
13	A	1212	1138	17.87
14	A	1122	1052	10.07
15	A	1100	1033	1.94
16	A	1071	1005	2.91
17	A	1008	945	25.73
18	A	1006	944	2.09
19	A	941	883	10.97
20	A	860	807	3.18
21	A	784	736	41.71
22	A	678	636	6.36
23	A	658	617	0.40
24	A	614	576	6.74
25	A	343	322	6.47
26	A	275	258	4.44
27	A	124	116	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	0.022	0.000
H2	2.517	0.537	0.885
H3	2.499	-1.006	0.000
H4	2.517	0.536	-0.885
C5	-1.479	0.574	0.000
O6	-1.376	-0.765	0.000
N7	-0.036	-1.102	-0.000
C8	0.635	0.021	0.000
C9	-0.253	1.149	-0.000
H10	0.000	2.199	-0.000
H11	-2.484	0.970	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0941	1.0916	1.0941	3.6519	3.5939	2.4409	1.4958	2.6369	3.0462	4.7118
H2	1.0941		1.7781	1.7699	4.0933	4.1991	3.1602	2.1427	2.9719	3.1438	5.0979
H3	1.0916	1.7781		1.7781	4.2801	3.8823	2.5366	2.1281	3.4953	4.0638	5.3610
H4	1.0941	1.7699	1.7781		4.0933	4.1991	3.1600	2.1427	2.9719	3.1438	5.0980
C5	3.6519	4.0933	4.2801	4.0933		1.3424	2.2118	2.1851	1.3547	2.1976	1.0809
O6	3.5939	4.1991	3.8823	4.1991	1.3424		1.3820	2.1591	2.2193	3.2676	2.0592
N7	2.4409	3.1602	2.5366	3.1600	2.2118	1.3820		1.3086	2.2621	3.3014	3.2082
C8	1.4958	2.1427	2.1281	2.1427	2.1851	2.1591	1.3086		1.4356	2.2683	3.2607
C9	2.6369	2.9719	3.4953	2.9719	1.3547	2.2193	2.2621	1.4356		1.0796	2.2388
H10	3.0462	3.1438	4.0638	3.1438	2.1976	3.2676	3.3014	2.2683	1.0796		2.7717
H11	4.7118	5.0979	5.3610	5.0980	1.0809	2.0592	3.2082	3.2607	2.2388	2.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.863	C1	C8	C9	128.179
H2	C1	H3	108.878	H2	C1	H4	107.966
H2	C1	C8	110.693	H3	C1	H4	108.877
H3	C1	C8	109.682	H4	C1	C8	110.691
C5	O6	N7	108.544	C5	C9	C8	103.053
C5	C9	H10	128.701	O6	C5	C9	110.742
O6	C5	H11	115.948	O6	N7	C8	106.703
N7	C8	C9	110.959	C8	C9	H10	128.246
C9	C5	H11	133.310

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)