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	hartrees
Energy at 0K	-285.060707
Energy at 298.15K	-285.067133
HF Energy	-284.772958
Nuclear repulsion energy	222.800379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	3156	0.58
2	A	3304	3136	0.09
3	A	3189	3027	6.04
4	A	3155	2995	13.03
5	A	3091	2934	14.74
6	A	1628	1545	22.03
7	A	1540	1462	11.16
8	A	1532	1454	7.65
9	A	1505	1428	8.09
10	A	1469	1394	29.72
11	A	1449	1375	7.28
12	A	1312	1246	0.73
13	A	1172	1112	16.70
14	A	1100	1044	9.17
15	A	1090	1034	2.38
16	A	1049	995	1.81
17	A	995	944	1.49
18	A	938	891	1.80
19	A	899	853	25.82
20	A	851	808	0.85
21	A	784	745	39.66
22	A	663	630	6.01
23	A	657	624	0.83
24	A	610	579	4.62
25	A	337	320	6.31
26	A	271	258	4.44
27	A	126	119	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.087	0.012	-0.001
H2	2.465	0.203	1.005
H3	2.475	-0.949	-0.341
H4	2.457	0.796	-0.664
C5	-1.446	0.607	-0.001
O6	-1.370	-0.744	0.002
N7	-0.080	-1.090	-0.002
C8	0.622	0.006	0.000
C9	-0.199	1.094	0.003
H10	0.078	2.097	-0.005
H11	-2.350	1.122	-0.005

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0911	1.0915	1.0911	3.5825	3.5388	2.4314	1.4647	2.5288	2.8949	4.5741
H2	1.0911		1.7717	1.7711	4.0585	4.0759	3.0272	2.1081	2.9825	3.2100	5.0056
H3	1.0915	1.7717		1.7750	4.2322	3.8658	2.5811	2.1121	3.3828	3.8907	5.2620
H4	1.0911	1.7711	1.7750		3.9629	4.1783	3.2297	2.1050	2.7542	2.7903	4.8632
C5	3.5825	4.0585	4.2322	3.9629		1.3533	2.1790	2.1539	1.3386	2.1307	1.0408
O6	3.5388	4.0759	3.8658	4.1783	1.3533		1.3360	2.1287	2.1794	3.1882	2.1075
N7	2.4314	3.0272	2.5811	3.2297	2.1790	1.3360		1.3017	2.1878	3.1910	3.1701
C8	1.4647	2.1081	2.1121	2.1050	2.1539	2.1287	1.3017		1.3635	2.1607	3.1755
C9	2.5288	2.9825	3.3828	2.7542	1.3386	2.1794	2.1878	1.3635		1.0400	2.1520
H10	2.8949	3.2100	3.8907	2.7903	2.1307	3.1882	3.1910	2.1607	1.0400		2.6169
H11	4.5741	5.0056	5.2620	4.8632	1.0408	2.1075	3.1701	3.1755	2.1520	2.6169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	122.909	C1	C8	C9	126.767
H2	C1	H3	108.537	H2	C1	H4	108.504
H2	C1	C8	110.290	H3	C1	H4	108.831
H3	C1	C8	110.589	H4	C1	C8	110.036
C5	O6	N7	108.243	C5	C9	C8	105.705
C5	C9	H10	126.752	O6	C5	C9	108.118
O6	C5	H11	122.821	O6	N7	C8	107.608
N7	C8	C9	110.324	C8	C9	H10	127.538
C9	C5	H11	129.060

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

using model chemistry: B2PLYP/6-31G*

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	-0.528
2	H	0.179
3	H	0.198
4	H	0.179
5	C	0.175
6	O	-0.382
7	N	-0.208
8	C	0.313
9	C	-0.308
10	H	0.183
11	H	0.201

	x	y	z
x	8.991	0.109	-0.000
y	0.109	7.120	0.000
z	-0.000	0.000	3.837

<r²>	137.138
(<r²>)^1/2	11.711

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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