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	hartrees
Energy at 0K	-245.358493
Energy at 298.15K
HF Energy	-244.598413
Nuclear repulsion energy	162.023097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3157	0.12
2	A'	3370	3136	0.28
3	A'	3353	3120	1.25
4	A'	1665	1550	9.76
5	A'	1534	1427	32.55
6	A'	1449	1348	7.27
7	A'	1295	1205	7.15
8	A'	1204	1121	19.74
9	A'	1152	1072	9.08
10	A'	1074	1000	4.02
11	A'	978	910	40.81
12	A'	939	874	6.94
13	A'	934	869	1.11
14	A"	884	822	10.89
15	A"	842	784	10.77
16	A"	773	719	57.48
17	A"	635	591	0.52
18	A"	584	543	15.80

Atom	x (Å)	y (Å)
C1	1.127	0.373
C2	0.619	-0.962
C3	0.000	1.128
N4	-0.692	-0.990
O5	-1.094	0.338
H6	2.149	0.701
H7	1.159	-1.893
H8	-0.187	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4284	1.3569	2.2728	2.2211	1.0734	2.2659	2.2396
C2	1.4284		2.1800	1.3113	2.1501	2.2604	1.0760	3.2498
C3	1.3569	2.1800		2.2278	1.3494	2.1909	3.2357	1.0744
N4	2.2728	1.3113	2.2278		1.3867	3.3063	2.0598	3.2155
O5	2.2211	2.1501	1.3494	1.3867		3.2630	3.1702	2.0587
H6	1.0734	2.2604	2.1909	3.3063	3.2630		2.7770	2.7678
H7	2.2659	1.0760	3.2357	2.0598	3.1702	2.7770		4.2954
H8	2.2396	3.2498	1.0744	3.2155	2.0587	2.7678	4.2954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.037	C1	C2	H7	129.030
C1	C3	O5	110.320	C1	C3	H8	133.857
C2	C1	C3	102.983	C2	C1	H6	128.687
C2	N4	O5	105.641	C3	C1	H6	128.330
C3	O5	N4	109.020	N4	C2	H7	118.933
O5	C3	H8	115.823

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)