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	hartrees
Energy at 0K	-283.745737
Energy at 298.15K	-283.752532
HF Energy	-283.745737
Nuclear repulsion energy	227.119944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3105	0.32
2	A	3388	3071	6.75
3	A	3267	2961	14.73
4	A	3238	2935	11.90
5	A	3181	2883	15.83
6	A	1795	1627	42.89
7	A	1695	1536	94.66
8	A	1605	1455	8.10
9	A	1594	1444	6.86
10	A	1538	1394	4.37
11	A	1496	1356	13.00
12	A	1373	1244	39.19
13	A	1310	1188	13.65
14	A	1166	1057	2.37
15	A	1139	1032	11.69
16	A	1108	1004	11.57
17	A	1093	991	0.10
18	A	1049	951	3.71
19	A	1045	947	15.58
20	A	1006	912	23.14
21	A	885	803	51.05
22	A	714	647	0.91
23	A	702	636	0.65
24	A	700	635	2.94
25	A	362	328	2.55
26	A	278	252	2.69
27	A	140	127	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.007	0.000
H2	2.426	-0.531	-0.876
H3	2.533	0.992	-0.000
H4	2.426	-0.531	0.876
C5	0.609	0.109	-0.000
O6	-0.071	-1.023	0.000
N7	-1.417	-0.769	-0.000
C8	-1.514	0.501	0.000
H9	-2.488	0.942	0.000
C10	-0.248	1.135	-0.000
H11	-0.024	2.177	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0821	1.0804	1.0821	1.4832	2.3927	3.5906	3.6362	4.6709	2.5946	3.0281
H2	1.0821		1.7600	1.7522	2.1164	2.6915	3.9488	4.1661	5.2041	3.2702	3.7552
H3	1.0804	1.7600		1.7600	2.1171	3.2926	4.3252	4.0768	5.0215	2.7851	2.8184
H4	1.0821	1.7522	1.7600		2.1164	2.6918	3.9489	4.1660	5.2039	3.2700	3.7549
C5	1.4832	2.1164	2.1171	2.1164		1.3206	2.2084	2.1587	3.2067	1.3366	2.1620
O6	2.3927	2.6915	3.2926	2.6918	1.3206		1.3696	2.0987	3.1143	2.1650	3.1997
N7	3.5906	3.9488	4.3252	3.9489	2.2084	1.3696		1.2745	2.0184	2.2347	3.2589
C8	3.6362	4.1661	4.0768	4.1660	2.1587	2.0987	1.2745		1.0688	1.4156	2.2420
H9	4.6709	5.2041	5.0215	5.2039	3.2067	3.1143	2.0184	1.0688		2.2482	2.7563
C10	2.5946	3.2702	2.7851	3.2700	1.3366	2.1650	2.2347	1.4156	2.2482		1.0654
H11	3.0281	3.7552	2.8184	3.7549	2.1620	3.1997	3.2589	2.2420	2.7563	1.0654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.043	C1	C5	C10	133.829
H2	C1	H3	108.954	H2	C1	H4	108.123
H2	C1	C5	110.202	H3	C1	H4	108.953
H3	C1	C5	110.357	H4	C1	C5	110.202
C5	O6	N7	110.338	C5	C10	C8	103.286
C5	C10	H11	127.977	O6	C5	C10	109.128
O6	N7	C8	105.013	N7	C8	H9	118.670
N7	C8	C10	112.236	C8	C10	H11	128.737
H9	C8	C10	129.094

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

using model chemistry: HF/Def2TZVPP

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	-0.177
2	H	0.087
3	H	0.078
4	H	0.087
5	C	0.271
6	O	-0.232
7	N	-0.190
8	C	0.102
9	H	0.100
10	C	-0.222
11	H	0.097

	x	y	z	Total
	1.927	2.764	-0.001	3.370
CHELPG
AIM
ESP

	x	y	z
x	9.331	-0.439	0.000
y	-0.439	7.730	-0.000
z	0.000	-0.000	5.286

<r²>	133.250
(<r²>)^1/2	11.543

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

using model chemistry: HF/Def2TZVPP

States and conformations

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