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	hartrees
Energy at 0K	-285.277638
Energy at 298.15K	-285.284113
HF Energy	-285.277638
Nuclear repulsion energy	223.877625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	3165	0.20
2	A	3299	3143	0.02
3	A	3184	3033	5.77
4	A	3154	3004	10.19
5	A	3080	2934	16.50
6	A	1656	1578	32.71
7	A	1528	1456	6.07
8	A	1508	1436	20.73
9	A	1491	1420	10.60
10	A	1471	1401	46.77
11	A	1420	1352	0.95
12	A	1313	1251	2.34
13	A	1189	1132	18.11
14	A	1099	1047	9.13
15	A	1073	1022	2.11
16	A	1046	996	2.18
17	A	988	941	12.44
18	A	979	933	11.42
19	A	929	885	13.36
20	A	889	846	0.93
21	A	781	744	56.22
22	A	670	639	5.12
23	A	670	638	0.01
24	A	617	587	5.37
25	A	339	323	7.08
26	A	274	261	5.90
27	A	107	102	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.029	-0.000
H2	2.513	0.543	0.885
H3	2.499	-0.997	-0.000
H4	2.513	0.543	-0.885
C5	-1.485	0.569	-0.000
O6	-1.368	-0.764	-0.000
N7	-0.024	-1.106	0.000
C8	0.633	0.029	-0.000
C9	-0.258	1.142	0.000
H10	-0.015	2.193	0.000
H11	-2.493	0.956	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0936	1.0915	1.0936	3.6516	3.5835	2.4314	1.4936	2.6320	3.0447	4.7115
H2	1.0936		1.7761	1.7694	4.0942	4.1894	3.1519	2.1399	2.9698	3.1454	5.0997
H3	1.0915	1.7761		1.7761	4.2808	3.8742	2.5253	2.1299	3.4900	4.0618	5.3604
H4	1.0936	1.7694	1.7761		4.0942	4.1893	3.1520	2.1399	2.9700	3.1457	5.0997
C5	3.6516	4.0942	4.2808	4.0942		1.3387	2.2228	2.1855	1.3534	2.1900	1.0796
O6	3.5835	4.1894	3.8742	4.1893	1.3387		1.3870	2.1527	2.2056	3.2520	2.0553
N7	2.4314	3.1519	2.5253	3.1520	2.2228	1.3870		1.3116	2.2601	3.2989	3.2167
C8	1.4936	2.1399	2.1299	2.1399	2.1855	2.1527	1.3116		1.4256	2.2585	3.2602
C9	2.6320	2.9698	3.4900	2.9700	1.3534	2.2056	2.2601	1.4256		1.0788	2.2420
H10	3.0447	3.1454	4.0618	3.1457	2.1900	3.2520	3.2989	2.2585	1.0788		2.7693
H11	4.7115	5.0997	5.3604	5.0997	1.0796	2.0553	3.2167	3.2602	2.2420	2.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.027	C1	C8	C9	128.730
H2	C1	H3	108.747	H2	C1	H4	107.990
H2	C1	C8	110.655	H3	C1	H4	108.747
H3	C1	C8	109.982	H4	C1	C8	110.657
C5	O6	N7	109.263	C5	C9	C8	103.676
C5	C9	H10	128.068	O6	C5	C9	110.028
O6	C5	H11	115.989	O6	N7	C8	105.790
N7	C8	C9	111.243	C8	C9	H10	128.256
C9	C5	H11	133.983

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

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	-0.676
2	H	0.178
3	H	0.193
4	H	0.178
5	C	-0.039
6	O	-0.026
7	N	-0.300
8	C	0.102
9	C	0.030
10	H	0.178
11	H	0.183

	x	y	z	Total
	0.575	3.147	-0.001	3.199
CHELPG
AIM
ESP

	x	y	z
x	9.758	-0.069	0.000
y	-0.069	8.174	-0.000
z	0.000	-0.000	5.437

<r²>	136.481
(<r²>)^1/2	11.683

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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