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	hartrees
Energy at 0K	-245.413673
Energy at 298.15K
HF Energy	-244.618016
Nuclear repulsion energy	160.791790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3332	3332	0.35	139.94	0.08	0.15
2	A'	3309	3309	0.78	39.56	0.74	0.85
3	A'	3294	3294	0.24	90.19	0.40	0.57
4	A'	1562	1562	8.32	12.84	0.03	0.06
5	A'	1452	1452	23.85	19.17	0.35	0.52
6	A'	1378	1378	2.63	10.43	0.03	0.06
7	A'	1211	1211	3.61	19.54	0.04	0.07
8	A'	1156	1156	17.70	3.09	0.42	0.59
9	A'	1123	1123	4.23	14.33	0.04	0.08
10	A'	1046	1046	8.17	3.04	0.73	0.84
11	A'	932	932	21.14	6.46	0.17	0.29
12	A'	905	905	0.88	3.70	0.37	0.54
13	A'	895	895	10.80	2.05	0.10	0.18
14	A"	881	881	4.75	0.14	0.75	0.86
15	A"	838	838	4.10	0.53	0.75	0.86
16	A"	767	767	68.22	0.11	0.75	0.86
17	A"	641	641	0.26	0.21	0.75	0.86
18	A"	609	609	10.84	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.362
C2	0.629	-0.967
C3	0.000	1.137
N4	-0.706	-0.991
O5	-1.100	0.344
H6	2.169	0.697
H7	1.163	-1.914
H8	-0.190	2.206

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4230	1.3760	2.2870	2.2371	1.0848	2.2760	2.2714
C2	1.4230		2.1960	1.3360	2.1700	2.2673	1.0869	3.2766
C3	1.3760	2.1960		2.2420	1.3556	2.2131	3.2648	1.0854
N4	2.2870	1.3360	2.2420		1.3918	3.3345	2.0852	3.2380
O5	2.2371	2.1700	1.3556	1.3918		3.2877	3.1968	2.0719
H6	1.0848	2.2673	2.2131	3.3345	3.2877		2.7979	2.7998
H7	2.2760	1.0869	3.2648	2.0852	3.1968	2.7979		4.3358
H8	2.2714	3.2766	1.0854	3.2380	2.0719	2.7998	4.3358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.939	C1	C2	H7	129.656
C1	C3	O5	109.958	C1	C3	H8	134.332
C2	C1	C3	103.345	C2	C1	H6	128.906
C2	N4	O5	105.385	C3	C1	H6	127.749
C3	O5	N4	109.372	N4	C2	H7	118.405
O5	C3	H8	115.710

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/daug-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: MP2=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)