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	hartrees
Energy at 0K	-285.325947
Energy at 298.15K	-285.332452
Nuclear repulsion energy	223.812368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3173	0.12
2	A	3287	3150	0.00
3	A	3178	3046	5.29
4	A	3141	3010	9.36
5	A	3068	2940	14.77
6	A	1641	1573	31.98
7	A	1519	1455	2.44
8	A	1493	1431	36.92
9	A	1461	1400	8.10
10	A	1447	1386	27.23
11	A	1392	1334	0.88
12	A	1302	1247	1.67
13	A	1170	1121	17.47
14	A	1086	1040	9.74
15	A	1053	1009	1.93
16	A	1038	995	2.61
17	A	982	941	7.19
18	A	966	925	9.02
19	A	922	884	16.11
20	A	881	844	1.66
21	A	782	750	50.19
22	A	671	643	5.21
23	A	667	639	0.00
24	A	620	594	4.29
25	A	336	322	6.87
26	A	275	263	5.43
27	A	130	125	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	0.024	0.000
H2	2.514	0.540	0.887
H3	2.495	-1.006	-0.001
H4	2.514	0.541	-0.886
C5	-1.482	0.569	-0.000
O6	-1.369	-0.764	0.000
N7	-0.030	-1.103	-0.000
C8	0.635	0.028	-0.000
C9	-0.254	1.145	-0.000
H10	-0.011	2.200	-0.000
H11	-2.492	0.963	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0971	1.0939	1.0971	3.6487	3.5825	2.4324	1.4901	2.6301	3.0495	4.7123
H2	1.0971		1.7822	1.7726	4.0942	4.1916	3.1560	2.1398	2.9691	3.1497	5.1024
H3	1.0939	1.7822		1.7822	4.2779	3.8723	2.5275	2.1280	3.4904	4.0691	5.3621
H4	1.0971	1.7726	1.7822		4.0940	4.1920	3.1565	2.1398	2.9686	3.1486	5.1022
C5	3.6487	4.0942	4.2779	4.0940		1.3372	2.2141	2.1856	1.3573	2.1974	1.0842
O6	3.5825	4.1916	3.8723	4.1920	1.3372		1.3813	2.1556	2.2112	3.2607	2.0596
N7	2.4324	3.1560	2.5275	3.1565	2.2141	1.3813		1.3124	2.2590	3.3031	3.2137
C8	1.4901	2.1398	2.1280	2.1398	2.1856	2.1556	1.3124		1.4275	2.2660	3.2644
C9	2.6301	2.9691	3.4904	2.9686	1.3573	2.2112	2.2590	1.4275		1.0827	2.2462
H10	3.0495	3.1497	4.0691	3.1486	2.1974	3.2607	3.3031	2.2660	1.0827		2.7733
H11	4.7123	5.1024	5.3621	5.1022	1.0842	2.0596	3.2137	3.2644	2.2462	2.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.308	C1	C8	C9	128.689
H2	C1	H3	108.853	H2	C1	H4	107.768
H2	C1	C8	110.684	H3	C1	H4	108.854
H3	C1	C8	109.935	H4	C1	C8	110.685
C5	O6	N7	109.050	C5	C9	C8	103.380
C5	C9	H10	128.107	O6	C5	C9	110.291
O6	C5	H11	116.157	O6	N7	C8	106.276
N7	C8	C9	111.003	C8	C9	H10	128.513
C9	C5	H11	133.552

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

using model chemistry: mPW1PW91/aug-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
1	C	0.476
2	H	0.025
3	H	-0.159
4	H	0.024
5	C	0.499
6	O	-0.586
7	N	-0.277
8	C	-0.025
9	C	0.845
10	H	-0.469
11	H	-0.353

	x	y	z	Total
	0.579	2.957	0.000	3.013
CHELPG
AIM
ESP

	x	y	z
x	10.483	-0.205	0.000
y	-0.205	8.571	0.000
z	0.000	0.000	5.915

<r²>	136.471
(<r²>)^1/2	11.682

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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