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	hartrees
Energy at 0K	-245.411759
Energy at 298.15K
HF Energy	-244.618309
Nuclear repulsion energy	160.845775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3193	0.04
2	A'	3290	3170	0.11
3	A'	3272	3152	1.20
4	A'	1618	1559	11.35
5	A'	1496	1441	34.35
6	A'	1403	1351	7.95
7	A'	1248	1202	5.70
8	A'	1156	1114	21.41
9	A'	1114	1073	8.56
10	A'	1043	1005	5.65
11	A'	930	896	16.65
12	A'	911	877	0.78
13	A'	897	865	22.33
14	A"	892	859	8.64
15	A"	864	832	1.83
16	A"	768	740	56.25
17	A"	633	609	1.96
18	A"	594	572	14.13

Atom	x (Å)	y (Å)
C1	1.137	0.373
C2	0.620	-0.971
C3	0.000	1.133
N4	-0.698	-0.996
O5	-1.101	0.345
H6	2.172	0.705
H7	1.163	-1.915
H8	-0.184	2.206

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4395	1.3678	2.2886	2.2379	1.0870	2.2884	2.2595
C2	1.4395		2.1935	1.3177	2.1660	2.2842	1.0900	3.2768
C3	1.3678	2.1935		2.2404	1.3542	2.2134	3.2633	1.0883
N4	2.2886	1.3177	2.2404		1.3998	3.3356	2.0759	3.2426
O5	2.2379	2.1660	1.3542	1.3998		3.2924	3.1994	2.0748
H6	1.0870	2.2842	2.2134	3.3356	3.2924		2.8082	2.7929
H7	2.2884	1.0900	3.2633	2.0759	3.1994	2.8082		4.3362
H8	2.2595	3.2768	1.0883	3.2426	2.0748	2.7929	4.3362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.134	C1	C2	H7	129.041
C1	C3	O5	110.601	C1	C3	H8	133.517
C2	C1	C3	102.738	C2	C1	H6	128.868
C2	N4	O5	105.659	C3	C1	H6	128.394
C3	O5	N4	108.868	N4	C2	H7	118.825
O5	C3	H8	115.882

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)