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	hartrees
Energy at 0K	-283.654843
Energy at 298.15K	-283.661649
Nuclear repulsion energy	225.705423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3449	3132	1.33
2	A	3425	3110	0.04
3	A	3302	2999	9.35
4	A	3262	2962	18.95
5	A	3194	2901	20.67
6	A	1817	1650	41.86
7	A	1656	1503	22.66
8	A	1595	1448	30.81
9	A	1580	1435	7.41
10	A	1565	1421	44.60
11	A	1515	1376	3.30
12	A	1397	1268	6.31
13	A	1265	1149	25.85
14	A	1177	1069	8.71
15	A	1153	1047	2.96
16	A	1123	1020	2.41
17	A	1054	957	44.81
18	A	1044	948	0.59
19	A	1029	935	0.69
20	A	996	904	11.51
21	A	868	788	44.31
22	A	728	661	0.84
23	A	706	641	8.42
24	A	653	593	8.46
25	A	359	326	7.51
26	A	300	273	5.40
27	A	145	132	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.122	0.029	-0.000
H2	2.500	0.547	0.883
H3	2.500	-0.991	-0.001
H4	2.500	0.548	-0.882
C5	-1.475	0.551	-0.000
O6	-1.350	-0.761	-0.000
N7	-0.029	-1.086	0.000
C8	0.627	0.019	0.000
C9	-0.270	1.142	0.000
H10	-0.036	2.192	0.000
H11	-2.481	0.937	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0912	1.0878	1.0912	3.6347	3.5600	2.4222	1.4951	2.6381	3.0546	4.6911
H2	1.0912		1.7739	1.7649	4.0718	4.1602	3.1367	2.1369	2.9672	3.1480	5.0729
H3	1.0878	1.7739		1.7739	4.2637	3.8562	2.5302	2.1282	3.4959	4.0689	5.3406
H4	1.0912	1.7649	1.7739		4.0716	4.1603	3.1370	2.1369	2.9669	3.1474	5.0727
C5	3.6347	4.0718	4.2637	4.0716		1.3182	2.1846	2.1681	1.3421	2.1825	1.0769
O6	3.5600	4.1602	3.8562	4.1603	1.3182		1.3603	2.1246	2.1876	3.2316	2.0403
N7	2.4222	3.1367	2.5302	3.1370	2.1846	1.3603		1.2848	2.2407	3.2773	3.1787
C8	1.4951	2.1369	2.1282	2.1369	2.1681	2.1246	1.2848		1.4368	2.2709	3.2400
C9	2.6381	2.9672	3.4959	2.9669	1.3421	2.1876	2.2407	1.4368		1.0755	2.2200
H10	3.0546	3.1480	4.0689	3.1474	2.1825	3.2316	3.2773	2.2709	1.0755		2.7481
H11	4.6911	5.0729	5.3406	5.0727	1.0769	2.0403	3.1787	3.2400	2.2200	2.7481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.037	C1	C8	C9	128.248
H2	C1	H3	108.994	H2	C1	H4	107.934
H2	C1	C8	110.453	H3	C1	H4	108.993
H3	C1	C8	109.966	H4	C1	C8	110.452
C5	O6	N7	109.289	C5	C9	C8	102.510
C5	C9	H10	128.705	O6	C5	C9	110.638
O6	C5	H11	116.469	O6	N7	C8	106.849
N7	C8	C9	110.714	C8	C9	H10	128.785
C9	C5	H11	132.894

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

using model chemistry: HF/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	CHELPG
1	C	0.054	-0.203
2	H	0.054	0.060
3	H	0.060	0.066
4	H	0.054	0.060
5	C	0.312	0.216
6	O	-0.262	-0.117
7	N	-0.138	-0.451
8	C	0.035	0.570
9	C	-0.259	-0.490
10	H	0.029	0.183
11	H	0.060	0.107

	x	y	z	Total
	0.554	3.120	-0.000	3.169
CHELPG
AIM
ESP

	x	y	z
x	8.728	0.085	0.000
y	0.085	6.873	0.000
z	0.000	0.000	4.050

<r²>	135.057
(<r²>)^1/2	11.621

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

using model chemistry: HF/cc-pVDZ

States and conformations

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