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	hartrees
Energy at 0K	-285.466225
Energy at 298.15K	-285.472699
HF Energy	-285.466225
Nuclear repulsion energy	223.602134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3164	0.18
2	A	3249	3143	0.01
3	A	3128	3027	5.88
4	A	3089	2988	10.25
5	A	3039	2940	14.77
6	A	1613	1560	30.63
7	A	1496	1448	11.75
8	A	1485	1437	7.57
9	A	1477	1429	7.80
10	A	1439	1392	41.51
11	A	1411	1365	3.35
12	A	1295	1253	3.14
13	A	1147	1110	19.77
14	A	1085	1050	10.25
15	A	1069	1034	1.70
16	A	1035	1002	2.53
17	A	978	946	1.89
18	A	929	899	0.23
19	A	896	867	0.55
20	A	887	859	27.82
21	A	791	765	49.65
22	A	669	647	0.07
23	A	658	637	5.87
24	A	612	592	4.00
25	A	338	327	6.79
26	A	275	266	4.95
27	A	123	119	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.128	0.026	0.000
H2	2.515	0.541	0.881
H3	2.502	-0.995	0.000
H4	2.515	0.541	-0.880
C5	-1.482	0.574	0.000
O6	-1.380	-0.763	0.000
N7	-0.023	-1.105	-0.000
C8	0.636	0.026	0.000
C9	-0.254	1.139	-0.000
H10	-0.007	2.185	-0.000
H11	-2.482	0.972	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0908	1.0876	1.0908	3.6510	3.5958	2.4306	1.4919	2.6291	3.0360	4.7060
H2	1.0908		1.7705	1.7609	4.0927	4.2009	3.1509	2.1381	2.9666	3.1365	5.0923
H3	1.0876	1.7705		1.7705	4.2816	3.8892	2.5275	2.1269	3.4857	4.0506	5.3580
H4	1.0908	1.7609	1.7705		4.0927	4.2009	3.1508	2.1380	2.9665	3.1365	5.0924
C5	3.6510	4.0927	4.2816	4.0927		1.3406	2.2243	2.1876	1.3516	2.1844	1.0764
O6	3.5958	4.2009	3.8892	4.2009	1.3406		1.3997	2.1650	2.2104	3.2522	2.0545
N7	2.4306	3.1509	2.5275	3.1508	2.2243	1.3997		1.3091	2.2564	3.2906	3.2186
C8	1.4919	2.1381	2.1269	2.1380	2.1876	2.1650	1.3091		1.4255	2.2531	3.2584
C9	2.6291	2.9666	3.4857	2.9665	1.3516	2.2104	2.2564	1.4255		1.0747	2.2345
H10	3.0360	3.1365	4.0506	3.1365	2.1844	3.2522	3.2906	2.2531	1.0747		2.7570
H11	4.7060	5.0923	5.3580	5.0924	1.0764	2.0545	3.2186	3.2584	2.2345	2.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.257	C1	C8	C9	128.610
H2	C1	H3	108.723	H2	C1	H4	107.634
H2	C1	C8	110.796	H3	C1	H4	108.723
H3	C1	C8	110.094	H4	C1	C8	110.795
C5	O6	N7	108.510	C5	C9	C8	103.912
C5	C9	H10	128.021	O6	C5	C9	110.380
O6	C5	H11	116.002	O6	N7	C8	106.065
N7	C8	C9	111.133	C8	C9	H10	128.067
C9	C5	H11	133.618

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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