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	hartrees
Energy at 0K	-44.438307
Energy at 298.15K	-44.442839
Nuclear repulsion energy	82.054679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3195	0.04
2	A'	3311	3170	0.21
3	A'	3292	3152	0.77
4	A'	1580	1512	9.16
5	A'	1453	1391	30.72
6	A'	1370	1311	2.28
7	A'	1228	1176	8.39
8	A'	1142	1094	24.41
9	A'	1098	1052	3.02
10	A'	1040	996	13.75
11	A'	909	871	6.11
12	A'	888	850	0.47
13	A'	871	834	27.30
14	A"	945	905	0.83
15	A"	901	863	5.69
16	A"	808	774	105.42
17	A"	627	600	4.23
18	A"	588	563	11.07

Atom	x (Å)	y (Å)
H1	-0.188	2.228
C2	0.000	1.160
H3	2.180	0.705
C4	1.147	0.379
O5	-1.119	0.349
H6	1.190	-1.913
C7	0.637	-0.977
N8	-0.706	-1.027

	H1	C2	H3	C4	O5	H6	C7	N8
H1		1.0847	2.8162	2.2808	2.0973	4.3644	3.3098	3.2963
C2	1.0847		2.2273	1.3877	1.3820	3.2952	2.2300	2.2981
H3	2.8162	2.2273		1.0831	3.3184	2.7982	2.2820	3.3655
C4	2.2808	1.3877	1.0831		2.2664	2.2924	1.4488	2.3260
O5	2.0973	1.3820	3.3184	2.2664		3.2323	2.2007	1.4369
H6	4.3644	3.2952	2.7982	2.2924	3.2323		1.0869	2.0924
C7	3.3098	2.2300	2.2820	1.4488	2.2007	1.0869		1.3439
N8	3.2963	2.2981	3.3655	2.3260	1.4369	2.0924	1.3439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	134.223	C1	C2	H7	173.373
C1	C3	O5	38.908	C1	C3	H8	63.724
C2	C1	C3	47.259	C2	C1	H6	8.426
C2	N4	O5	35.004	C3	C1	H6	38.833
C3	O5	N4	5.386	N4	C2	H7	39.150
O5	C3	H8	24.816

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/CEP-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	H	0.287
2	C	-0.381
3	H	0.326
4	C	0.061
5	O	-0.133
6	H	0.285
7	C	-0.564
8	N	0.118

	x	y	z	Total
	3.383	1.685	0.000	3.780
CHELPG
AIM
ESP

	x	y	z
x	6.108	-0.222	0.000
y	-0.222	6.709	0.000
z	0.000	0.000	2.691

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)