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	hartrees
Energy at 0K	-285.023127
Energy at 298.15K	-285.029419
Nuclear repulsion energy	221.713165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3181	0.91
2	A	3205	3159	0.47
3	A	3094	3050	5.30
4	A	3056	3013	11.00
5	A	2994	2951	15.03
6	A	1575	1553	22.25
7	A	1475	1454	10.40
8	A	1464	1443	8.34
9	A	1452	1432	14.09
10	A	1417	1396	28.66
11	A	1382	1363	0.62
12	A	1263	1245	1.03
13	A	1124	1108	14.57
14	A	1058	1043	9.99
15	A	1038	1023	3.67
16	A	1008	993	1.91
17	A	958	945	1.22
18	A	913	900	1.21
19	A	865	853	22.83
20	A	811	799	0.07
21	A	754	743	39.39
22	A	647	638	4.56
23	A	641	632	0.34
24	A	597	588	3.32
25	A	325	321	6.21
26	A	263	260	4.84
27	A	127	125	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	0.024	-0.000
H2	-2.538	0.540	-0.890
H3	-2.509	-1.013	-0.000
H4	-2.538	0.540	0.890
C5	1.492	0.580	-0.000
O6	1.389	-0.770	-0.000
N7	0.025	-1.119	0.000
C8	-0.639	0.032	-0.000
C9	0.251	1.154	0.000
H10	-0.000	2.212	0.000
H11	2.507	0.974	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1037	1.1006	1.1037	3.6721	3.6150	2.4458	1.4988	2.6428	3.0593	4.7415
H2	1.1037		1.7894	1.7800	4.1270	4.2339	3.1795	2.1574	2.9913	3.1670	5.1416
H3	1.1006	1.7894		1.7894	4.3057	3.9049	2.5353	2.1414	3.5083	4.0854	5.3949
H4	1.1037	1.7800	1.7894		4.1270	4.2339	3.1793	2.1574	2.9913	3.1670	5.1416
C5	3.6721	4.1270	4.3057	4.1270		1.3539	2.2449	2.2003	1.3667	2.2113	1.0893
O6	3.6150	4.2339	3.9049	4.2339	1.3539		1.4082	2.1809	2.2347	3.2897	2.0717
N7	2.4458	3.1795	2.5353	3.1793	2.2449	1.4082		1.3287	2.2838	3.3312	3.2472
C8	1.4988	2.1574	2.1414	2.1574	2.2003	2.1809	1.3287		1.4320	2.2719	3.2846
C9	2.6428	2.9913	3.5083	2.9913	1.3667	2.2347	2.2838	1.4320		1.0881	2.2634
H10	3.0593	3.1670	4.0854	3.1670	2.2113	3.2897	3.3312	2.2719	1.0881		2.7967
H11	4.7415	5.1416	5.3949	5.1416	1.0893	2.0717	3.2472	3.2846	2.2634	2.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.653	C1	C8	C9	128.766
H2	C1	H3	108.547	H2	C1	H4	107.488
H2	C1	C8	111.086	H3	C1	H4	108.547
H3	C1	C8	109.993	H4	C1	C8	111.085
C5	O6	N7	108.711	C5	C9	C8	103.637
C5	C9	H10	128.169	O6	C5	C9	110.450
O6	C5	H11	115.552	O6	N7	C8	105.621
N7	C8	C9	111.582	C8	C9	H10	128.195
C9	C5	H11	133.998

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

using model chemistry: PBEPBE/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	-0.570
2	H	0.184
3	H	0.197
4	H	0.184
5	C	0.120
6	O	-0.286
7	N	-0.213
8	C	0.309
9	C	-0.257
10	H	0.154
11	H	0.178

	x	y	z	Total
	-0.504	2.791	-0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	9.483	0.183	-0.000
y	0.183	7.380	0.000
z	-0.000	0.000	3.938

<r²>	138.011
(<r²>)^1/2	11.748

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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