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	hartrees
Energy at 0K	-285.043222
Energy at 298.15K	-285.049559
Nuclear repulsion energy	222.222545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3185	0.46
2	A	3192	3159	0.23
3	A	3088	3056	4.32
4	A	3049	3017	8.83
5	A	2984	2954	14.19
6	A	1562	1546	23.65
7	A	1453	1438	3.94
8	A	1442	1427	21.69
9	A	1432	1417	6.53
10	A	1398	1383	26.44
11	A	1353	1340	0.41
12	A	1254	1241	1.50
13	A	1122	1110	13.83
14	A	1050	1039	9.35
15	A	1025	1014	2.96
16	A	1001	991	2.72
17	A	950	940	1.63
18	A	917	908	1.37
19	A	871	862	19.89
20	A	818	809	0.42
21	A	764	756	35.60
22	A	650	643	0.42
23	A	648	641	4.31
24	A	601	595	2.71
25	A	323	320	6.08
26	A	267	264	4.59
27	A	130	129	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.135	0.022	0.000
H2	2.534	0.539	0.888
H3	2.505	-1.013	0.000
H4	2.534	0.539	-0.888
C5	-1.488	0.578	0.000
O6	-1.386	-0.767	0.000
N7	-0.028	-1.115	-0.000
C8	0.639	0.031	0.000
C9	-0.250	1.152	-0.000
H10	-0.002	2.209	-0.000
H11	-2.502	0.972	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1023	1.0991	1.1023	3.6651	3.6080	2.4439	1.4961	2.6387	3.0572	4.7328
H2	1.1023		1.7882	1.7762	4.1187	4.2260	3.1765	2.1535	2.9855	3.1634	5.1316
H3	1.0991	1.7882		1.7882	4.2978	3.8982	2.5351	2.1383	3.5033	4.0818	5.3854
H4	1.1023	1.7762	1.7882		4.1187	4.2259	3.1763	2.1535	2.9855	3.1633	5.1316
C5	3.6651	4.1187	4.2978	4.1187		1.3493	2.2354	2.1957	1.3646	2.2063	1.0876
O6	3.6080	4.2260	3.8982	4.2259	1.3493		1.4013	2.1764	2.2303	3.2822	2.0662
N7	2.4439	3.1765	2.5351	3.1763	2.2354	1.4013		1.3265	2.2778	3.3240	3.2361
C8	1.4961	2.1535	2.1383	2.1535	2.1957	2.1764	1.3265		1.4301	2.2697	3.2782
C9	2.6387	2.9855	3.5033	2.9855	1.3646	2.2303	2.2778	1.4301		1.0856	2.2592
H10	3.0572	3.1634	4.0818	3.1633	2.2063	3.2822	3.3240	2.2697	1.0856		2.7894
H11	4.7328	5.1316	5.3854	5.1316	1.0876	2.0662	3.2361	3.2782	2.2592	2.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.838	C1	C8	C9	128.768
H2	C1	H3	108.644	H2	C1	H4	107.359
H2	C1	C8	111.044	H3	C1	H4	108.643
H3	C1	C8	110.018	H4	C1	C8	111.043
C5	O6	N7	108.707	C5	C9	C8	103.545
C5	C9	H10	128.076	O6	C5	C9	110.532
O6	C5	H11	115.548	O6	N7	C8	105.823
N7	C8	C9	111.394	C8	C9	H10	128.379
C9	C5	H11	133.920

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.532
2	H	0.150
3	H	0.161
4	H	0.150
5	C	0.071
6	O	-0.135
7	N	-0.215
8	C	0.410
9	C	-0.332
10	H	0.121
11	H	0.151

	x	y	z	Total
	0.462	2.683	0.000	2.723
CHELPG
AIM
ESP

	x	y	z
x	9.806	-0.223	-0.000
y	-0.223	7.593	0.000
z	-0.000	0.000	4.426

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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