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	hartrees
Energy at 0K	-245.399318
Energy at 298.15K
HF Energy	-244.617579
Nuclear repulsion energy	160.644910

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'	3326	3326	0.33	141.43	0.08	0.15
2	A'	3303	3303	0.73	38.81	0.74	0.85
3	A'	3288	3288	0.27	90.78	0.40	0.58
4	A'	1559	1559	8.31	13.05	0.03	0.06
5	A'	1449	1449	23.81	18.89	0.36	0.52
6	A'	1375	1375	2.62	10.62	0.03	0.07
7	A'	1208	1208	3.43	19.62	0.04	0.07
8	A'	1153	1153	18.03	3.23	0.41	0.58
9	A'	1121	1121	4.00	14.33	0.04	0.08
10	A'	1044	1044	8.18	3.03	0.73	0.84
11	A'	931	931	21.13	6.51	0.17	0.29
12	A'	903	903	0.75	3.58	0.38	0.55
13	A'	894	894	10.96	2.15	0.10	0.18
14	A"	878	878	5.38	0.12	0.75	0.86
15	A"	836	836	3.59	0.54	0.75	0.86
16	A"	766	766	68.25	0.11	0.75	0.86
17	A"	640	640	0.27	0.22	0.75	0.86
18	A"	607	607	10.74	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.138	0.363
C2	0.630	-0.968
C3	0.000	1.138
N4	-0.707	-0.992
O5	-1.101	0.344
H6	2.171	0.698
H7	1.165	-1.915
H8	-0.190	2.208

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4241	1.3771	2.2890	2.2392	1.0858	2.2777	2.2730
C2	1.4241		2.1979	1.3373	2.1720	2.2693	1.0879	3.2794
C3	1.3771	2.1979		2.2441	1.3572	2.2148	3.2676	1.0864
N4	2.2890	1.3373	2.2441		1.3930	3.3375	2.0874	3.2411
O5	2.2392	2.1720	1.3572	1.3930		3.2908	3.1998	2.0744
H6	1.0858	2.2693	2.2148	3.3375	3.2908		2.8000	2.8016
H7	2.2777	1.0879	3.2676	2.0874	3.1998	2.8000		4.3394
H8	2.2730	3.2794	1.0864	3.2411	2.0744	2.8016	4.3394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.937	C1	C2	H7	129.633
C1	C3	O5	109.953	C1	C3	H8	134.305
C2	C1	C3	103.358	C2	C1	H6	128.908
C2	N4	O5	105.391	C3	C1	H6	127.734
C3	O5	N4	109.361	N4	C2	H7	118.430
O5	C3	H8	115.742

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)