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	hartrees
Energy at 0K	-245.521458
Energy at 298.15K
HF Energy	-244.642150
Nuclear repulsion energy	162.116804

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'	3335	3164	0.25	113.31	0.12	0.22
2	A'	3312	3142	0.46	42.86	0.70	0.82
3	A'	3295	3126	0.47	87.05	0.41	0.58
4	A'	1580	1499	6.08	6.64	0.10	0.18
5	A'	1458	1383	26.81	19.57	0.38	0.55
6	A'	1402	1330	2.69	4.19	0.10	0.18
7	A'	1237	1173	5.54	9.32	0.13	0.23
8	A'	1185	1124	15.66	3.46	0.55	0.71
9	A'	1140	1082	6.44	10.38	0.12	0.22
10	A'	1059	1005	6.30	4.23	0.68	0.81
11	A'	970	920	29.72	6.79	0.16	0.28
12	A'	923	876	2.18	4.54	0.71	0.83
13	A'	916	869	2.86	0.30	0.75	0.86
14	A"	872	827	3.60	0.76	0.75	0.86
15	A"	847	804	7.51	0.15	0.75	0.86
16	A"	782	742	62.52	0.50	0.75	0.86
17	A"	647	613	0.12	0.41	0.75	0.86
18	A"	613	581	12.28	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.362
C2	0.622	-0.960
C3	0.000	1.127
N4	-0.702	-0.980
O5	-1.090	0.339
H6	2.157	0.692
H7	1.151	-1.902
H8	-0.191	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4163	1.3655	2.2717	2.2213	1.0776	2.2642	2.2549
C2	1.4163		2.1777	1.3250	2.1496	2.2546	1.0806	3.2521
C3	1.3655	2.1777		2.2203	1.3450	2.2003	3.2406	1.0789
N4	2.2717	1.3250	2.2203		1.3743	3.3119	2.0709	3.2093
O5	2.2213	2.1496	1.3450	1.3743		3.2661	3.1699	2.0569
H6	1.0776	2.2546	2.2003	3.3119	3.2661		2.7822	2.7841
H7	2.2642	1.0806	3.2406	2.0709	3.1699	2.7822		4.3056
H8	2.2549	3.2521	1.0789	3.2093	2.0569	2.7841	4.3056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.885	C1	C2	H7	129.644
C1	C3	O5	110.074	C1	C3	H8	134.245
C2	C1	C3	103.028	C2	C1	H6	128.882
C2	N4	O5	105.547	C3	C1	H6	128.090
C3	O5	N4	109.465	N4	C2	H7	118.471
O5	C3	H8	115.681

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)