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	hartrees
Energy at 0K	-285.345936
Energy at 298.15K	-285.352448
Nuclear repulsion energy	224.492213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3155	1.26
2	A	3283	3134	0.31
3	A	3169	3025	7.75
4	A	3132	2989	14.87
5	A	3070	2930	16.62
6	A	1648	1572	29.89
7	A	1524	1455	7.03
8	A	1510	1441	16.42
9	A	1503	1435	10.11
10	A	1468	1401	46.78
11	A	1423	1358	1.04
12	A	1313	1253	1.78
13	A	1178	1124	20.14
14	A	1101	1051	10.46
15	A	1074	1025	2.71
16	A	1050	1002	1.65
17	A	990	945	3.60
18	A	973	929	13.91
19	A	929	887	17.31
20	A	884	843	0.46
21	A	792	756	49.76
22	A	674	643	0.10
23	A	673	642	5.13
24	A	624	596	5.03
25	A	338	323	6.82
26	A	276	264	5.95
27	A	131	125	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.120	0.024	0.000
H2	-2.513	0.537	-0.880
H3	-2.490	-1.000	-0.002
H4	-2.513	0.534	0.882
C5	1.478	0.567	0.000
O6	1.366	-0.762	0.000
N7	0.030	-1.099	-0.000
C8	-0.632	0.028	-0.000
C9	0.255	1.143	-0.000
H10	0.011	2.192	-0.000
H11	2.485	0.953	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0921	1.0889	1.0921	3.6386	3.5732	2.4254	1.4884	2.6254	3.0403	4.6977
H2	1.0921		1.7707	1.7625	4.0872	4.1843	3.1494	2.1386	2.9672	3.1442	5.0922
H3	1.0889	1.7707		1.7706	4.2657	3.8628	2.5213	2.1237	3.4823	4.0554	5.3442
H4	1.0921	1.7625	1.7706		4.0874	4.1835	3.1480	2.1386	2.9686	3.1468	5.0926
C5	3.6386	4.0872	4.2657	4.0874		1.3330	2.2072	2.1772	1.3518	2.1896	1.0785
O6	3.5732	4.1843	3.8628	4.1835	1.3330		1.3780	2.1480	2.2047	3.2497	2.0472
N7	2.4254	3.1494	2.5213	3.1480	2.2072	1.3780		1.3071	2.2532	3.2914	3.1996
C8	1.4884	2.1386	2.1237	2.1386	2.1772	2.1480	1.3071		1.4242	2.2575	3.2508
C9	2.6254	2.9672	3.4823	2.9686	1.3518	2.2047	2.2532	1.4242		1.0775	2.2380
H10	3.0403	3.1442	4.0554	3.1468	2.1896	3.2497	3.2914	2.2575	1.0775		2.7671
H11	4.6977	5.0922	5.3442	5.0926	1.0785	2.0472	3.1996	3.2508	2.2380	2.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.232	C1	C8	C9	128.674
H2	C1	H3	108.560	H2	C1	H4	107.595
H2	C1	C8	111.018	H3	C1	H4	108.554
H3	C1	C8	110.009	H4	C1	C8	111.015
C5	O6	N7	108.999	C5	C9	C8	103.279
C5	C9	H10	128.312	O6	C5	C9	110.405
O6	C5	H11	115.791	O6	N7	C8	106.224
N7	C8	C9	111.094	C8	C9	H10	128.409
C9	C5	H11	133.805

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

using model chemistry: mPW1PW91/6-311G*

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	-0.711
2	H	0.243
3	H	0.257
4	H	0.243
5	C	0.084
6	O	-0.193
7	N	-0.178
8	C	0.258
9	C	-0.457
10	H	0.214
11	H	0.238

	x	y	z	Total
	-0.483	2.964	0.001	3.003
CHELPG
AIM
ESP

<r²>	135.671
(<r²>)^1/2	11.648

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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