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	hartrees
Energy at 0K	-245.370709
Energy at 298.15K
HF Energy	-244.604325
Nuclear repulsion energy	161.126929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3187	0.13
2	A'	3297	3163	0.09
3	A'	3278	3145	1.51
4	A'	1635	1568	9.94
5	A'	1507	1446	33.73
6	A'	1413	1356	9.24
7	A'	1255	1204	7.99
8	A'	1166	1118	22.57
9	A'	1127	1081	7.78
10	A'	1043	1001	4.68
11	A'	932	894	14.62
12	A'	915	878	0.27
13	A'	906	869	21.36
14	A"	908	871	5.81
15	A"	883	847	0.45
16	A"	785	754	47.91
17	A"	639	613	2.29
18	A"	601	576	14.96

Atom	x (Å)	y (Å)
C1	1.138	0.372
C2	0.617	-0.969
C3	0.000	1.129
N4	-0.700	-0.991
O5	-1.098	0.344
H6	2.175	0.704
H7	1.159	-1.916
H8	-0.186	2.203

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4385	1.3671	2.2886	2.2363	1.0883	2.2883	2.2596
C2	1.4385		2.1867	1.3169	2.1596	2.2855	1.0917	3.2719
C3	1.3671	2.1867		2.2332	1.3497	2.2160	3.2586	1.0899
N4	2.2886	1.3169	2.2332		1.3937	3.3371	2.0763	3.2359
O5	2.2363	2.1596	1.3497	1.3937		3.2923	3.1943	2.0710
H6	1.0883	2.2855	2.2160	3.3371	3.2923		2.8098	2.7963
H7	2.2883	1.0917	3.2586	2.0763	3.1943	2.8098		4.3334
H8	2.2596	3.2719	1.0899	3.2359	2.0710	2.7963	4.3334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.242	C1	C2	H7	128.962
C1	C3	O5	110.796	C1	C3	H8	133.432
C2	C1	C3	102.384	C2	C1	H6	128.994
C2	N4	O5	105.603	C3	C1	H6	128.622
C3	O5	N4	108.975	N4	C2	H7	118.795
O5	C3	H8	115.772

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)