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	hartrees
Energy at 0K	-283.656767
Energy at 298.15K	-283.663545
Nuclear repulsion energy	226.382730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3124	0.21
2	A	3408	3094	6.18
3	A	3299	2996	12.68
4	A	3272	2971	10.69
5	A	3199	2905	17.49
6	A	1811	1645	42.35
7	A	1713	1555	88.23
8	A	1587	1441	6.05
9	A	1572	1427	7.34
10	A	1523	1383	6.22
11	A	1496	1358	15.25
12	A	1371	1245	42.30
13	A	1307	1187	10.50
14	A	1157	1051	4.53
15	A	1138	1033	10.73
16	A	1110	1008	12.64
17	A	1093	992	0.72
18	A	1044	948	13.07
19	A	1034	939	2.64
20	A	1002	910	25.22
21	A	878	797	43.48
22	A	713	648	2.76
23	A	706	641	0.77
24	A	699	635	2.12
25	A	358	325	2.72
26	A	278	252	2.92
27	A	133	121	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.010	0.000
H2	2.435	-0.532	-0.882
H3	2.536	1.004	-0.000
H4	2.435	-0.531	0.883
C5	0.608	0.108	-0.000
O6	-0.071	-1.029	-0.000
N7	-1.408	-0.777	0.000
C8	-1.525	0.500	0.000
H9	-2.510	0.939	0.000
C10	-0.251	1.147	-0.000
H11	-0.028	2.199	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0907	1.0881	1.0907	1.4886	2.4002	3.5880	3.6506	4.6955	2.6046	3.0476
H2	1.0907		1.7743	1.7644	2.1279	2.7025	3.9503	4.1862	5.2342	3.2881	3.7822
H3	1.0881	1.7743		1.7743	2.1266	3.3057	4.3271	4.0919	5.0461	2.7901	2.8285
H4	1.0907	1.7644	1.7743		2.1279	2.7028	3.9504	4.1860	5.2340	3.2878	3.7817
C5	1.4886	2.1279	2.1266	2.1279		1.3236	2.2008	2.1680	3.2264	1.3478	2.1857
O6	2.4002	2.7025	3.3057	2.7028	1.3236		1.3606	2.1098	3.1343	2.1835	3.2283
N7	3.5880	3.9503	4.3271	3.9504	2.2008	1.3606		1.2818	2.0396	2.2451	3.2802
C8	3.6506	4.1862	4.0919	4.1860	2.1680	2.1098	1.2818		1.0787	1.4293	2.2647
H9	4.6955	5.2342	5.0461	5.2340	3.2264	3.1343	2.0396	1.0787		2.2688	2.7833
C10	2.6046	3.2881	2.7901	3.2878	1.3478	2.1835	2.2451	1.4293	2.2688		1.0752
H11	3.0476	3.7822	2.8285	3.7817	2.1857	3.2283	3.2802	2.2647	2.7833	1.0752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.069	C1	C5	C10	133.291
H2	C1	H3	109.050	H2	C1	H4	107.973
H2	C1	C5	110.224	H3	C1	H4	109.048
H3	C1	C5	110.275	H4	C1	C5	110.223
C5	O6	N7	110.141	C5	C10	C8	102.602
C5	C10	H11	128.507	O6	C5	C10	109.640
O6	N7	C8	105.923	N7	C8	H9	119.304
N7	C8	C10	111.694	C8	C10	H11	128.890
H9	C8	C10	129.002

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

using model chemistry: HF/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	CHELPG
1	C	0.049	-0.399
2	H	0.068	0.119
3	H	0.050	0.130
4	H	0.068	0.119
5	C	0.186	0.497
6	O	-0.290	-0.127
7	N	-0.116	-0.434
8	C	0.176	0.384
9	H	0.048	0.064
10	C	-0.266	-0.542
11	H	0.029	0.188

	x	y	z	Total
	1.862	2.742	0.000	3.314
CHELPG
AIM
ESP

	x	y	z
x	8.701	-0.557	0.000
y	-0.557	7.074	0.000
z	0.000	0.000	4.025

<r²>	133.856
(<r²>)^1/2	11.570

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

using model chemistry: HF/cc-pVDZ

States and conformations

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