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	hartrees
Energy at 0K	-245.368230
Energy at 298.15K
HF Energy	-244.604801
Nuclear repulsion energy	161.326681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3150	0.12
2	A'	3300	3126	0.11
3	A'	3282	3109	1.41
4	A'	1639	1553	9.16
5	A'	1511	1431	31.87
6	A'	1418	1344	9.16
7	A'	1260	1193	8.15
8	A'	1172	1110	21.73
9	A'	1133	1073	8.00
10	A'	1045	990	4.45
11	A'	941	891	24.18
12	A'	922	873	3.84
13	A'	918	870	10.54
14	A"	907	860	6.14
15	A"	884	838	0.35
16	A"	787	745	48.22
17	A"	642	609	1.81
18	A"	604	572	15.01

Atom	x (Å)	y (Å)
C1	1.138	0.371
C2	0.616	-0.969
C3	0.000	1.129
N4	-0.700	-0.988
O5	-1.095	0.343
H6	2.174	0.703
H7	1.156	-1.917
H8	-0.186	2.202

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4383	1.3666	2.2861	2.2331	1.0881	2.2885	2.2590
C2	1.4383		2.1858	1.3160	2.1559	2.2856	1.0914	3.2708
C3	1.3666	2.1858		2.2295	1.3479	2.2151	3.2576	1.0897
N4	2.2861	1.3160	2.2295		1.3884	3.3349	2.0757	3.2317
O5	2.2331	2.1559	1.3479	1.3884		3.2889	3.1899	2.0700
H6	1.0881	2.2856	2.2151	3.3349	3.2889		2.8112	2.7953
H7	2.2885	1.0914	3.2576	2.0757	3.1899	2.8112		4.3323
H8	2.2590	3.2708	1.0897	3.2317	2.0700	2.7953	4.3323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.122	C1	C2	H7	129.046
C1	C3	O5	110.703	C1	C3	H8	133.449
C2	C1	C3	102.364	C2	C1	H6	129.044
C2	N4	O5	105.689	C3	C1	H6	128.593
C3	O5	N4	109.122	N4	C2	H7	118.832
O5	C3	H8	115.848

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)