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	hartrees
Energy at 0K	-285.282167
Energy at 298.15K	-285.288499
HF Energy	-285.282167
Nuclear repulsion energy	222.506660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3178	1.73
2	A	3198	3153	0.83
3	A	3085	3042	8.79
4	A	3043	3000	14.48
5	A	2989	2947	19.25
6	A	1564	1542	26.09
7	A	1465	1444	10.87
8	A	1455	1435	6.58
9	A	1442	1422	13.08
10	A	1403	1384	29.21
11	A	1377	1358	2.79
12	A	1265	1247	1.89
13	A	1111	1095	16.52
14	A	1054	1039	11.81
15	A	1041	1026	1.69
16	A	1011	997	2.52
17	A	959	945	1.08
18	A	912	899	0.60
19	A	840	828	0.20
20	A	830	819	21.55
21	A	758	747	43.81
22	A	649	640	0.26
23	A	648	639	5.53
24	A	598	589	3.74
25	A	329	325	6.31
26	A	263	259	4.89
27	A	115	114	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.133	0.025	0.000
H2	2.520	0.544	0.884
H3	2.511	-0.999	0.000
H4	2.520	0.544	-0.883
C5	-1.485	0.582	0.000
O6	-1.392	-0.764	0.000
N7	-0.024	-1.116	-0.001
C8	0.639	0.024	0.000
C9	-0.248	1.144	-0.000
H10	0.006	2.193	-0.000
H11	-2.488	0.987	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0952	1.0917	1.0952	3.6607	3.6115	2.4401	1.4942	2.6308	3.0375	4.7196
H2	1.0952		1.7782	1.7670	4.1014	4.2176	3.1635	2.1423	2.9667	3.1340	5.1040
H3	1.0917	1.7782		1.7781	4.2976	3.9095	2.5376	2.1336	3.4936	4.0580	5.3786
H4	1.0952	1.7670	1.7781		4.1015	4.2177	3.1632	2.1423	2.9665	3.1337	5.1041
C5	3.6607	4.1014	4.2976	4.1015		1.3490	2.2402	2.1960	1.3591	2.1954	1.0811
O6	3.6115	4.2176	3.9095	4.2177	1.3490		1.4121	2.1776	2.2246	3.2707	2.0653
N7	2.4401	3.1635	2.5376	3.1632	2.2402	1.4121		1.3186	2.2714	3.3096	3.2390
C8	1.4942	2.1423	2.1336	2.1423	2.1960	2.1776	1.3186		1.4287	2.2598	3.2712
C9	2.6308	2.9667	3.4936	2.9665	1.3591	2.2246	2.2714	1.4287		1.0793	2.2453
H10	3.0375	3.1340	4.0580	3.1337	2.1954	3.2707	3.3096	2.2598	1.0793		2.7702
H11	4.7196	5.1040	5.3786	5.1041	1.0811	2.0653	3.2390	3.2712	2.2453	2.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.087	C1	C8	C9	128.696
H2	C1	H3	108.745	H2	C1	H4	107.671
H2	C1	C8	110.775	H3	C1	H4	108.745
H3	C1	C8	110.056	H4	C1	C8	110.776
C5	O6	N7	108.857	C5	C9	C8	104.187
C5	C9	H10	127.836	O6	C5	C9	109.967
O6	C5	H11	116.011	O6	N7	C8	105.772
N7	C8	C9	111.217	C8	C9	H10	127.977
C9	C5	H11	134.022

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

using model chemistry: B97D3/cc-pVTZ

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	-0.251
2	H	0.091
3	H	0.100
4	H	0.091
5	C	0.054
6	O	-0.098
7	N	-0.082
8	C	0.109
9	C	-0.236
10	H	0.106
11	H	0.114

	x	y	z	Total
	0.570	2.790	0.001	2.847
CHELPG
AIM
ESP

	x	y	z
x	10.425	-0.240	-0.000
y	-0.240	8.199	0.000
z	-0.000	0.000	5.183

<r²>	137.501
(<r²>)^1/2	11.726

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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