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	hartrees
Energy at 0K	-245.408882
Energy at 298.15K
HF Energy	-244.616479
Nuclear repulsion energy	160.766780

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'	3334	3231	0.36	140.63	0.08	0.16
2	A'	3311	3209	0.79	38.38	0.74	0.85
3	A'	3295	3193	0.25	90.08	0.40	0.57
4	A'	1563	1515	8.36	12.68	0.03	0.06
5	A'	1453	1408	24.02	19.08	0.35	0.52
6	A'	1379	1336	2.51	10.04	0.03	0.06
7	A'	1211	1174	3.09	19.26	0.04	0.07
8	A'	1156	1120	18.36	2.93	0.45	0.62
9	A'	1122	1088	4.14	13.48	0.05	0.09
10	A'	1046	1013	8.16	3.10	0.73	0.84
11	A'	931	903	21.50	6.28	0.18	0.30
12	A'	903	875	0.91	3.79	0.37	0.54
13	A'	895	868	10.71	2.01	0.11	0.19
14	A"	858	831	8.78	0.05	0.75	0.86
15	A"	821	796	1.79	0.56	0.75	0.86
16	A"	761	738	66.57	0.12	0.75	0.86
17	A"	640	620	0.22	0.22	0.75	0.86
18	A"	607	588	11.96	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.363
C2	0.630	-0.966
C3	0.000	1.137
N4	-0.706	-0.991
O5	-1.100	0.344
H6	2.170	0.698
H7	1.164	-1.914
H8	-0.190	2.207

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4227	1.3759	2.2869	2.2376	1.0856	2.2767	2.2721
C2	1.4227		2.1958	1.3358	2.1700	2.2676	1.0879	3.2774
C3	1.3759	2.1958		2.2424	1.3567	2.2137	3.2657	1.0864
N4	2.2869	1.3358	2.2424		1.3919	3.3351	2.0855	3.2393
O5	2.2376	2.1700	1.3567	1.3919		3.2892	3.1977	2.0736
H6	1.0856	2.2676	2.2137	3.3351	3.2892		2.7987	2.8009
H7	2.2767	1.0879	3.2657	2.0855	3.1977	2.7987		4.3375
H8	2.2721	3.2774	1.0864	3.2393	2.0736	2.8009	4.3375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.963	C1	C2	H7	129.660
C1	C3	O5	109.943	C1	C3	H8	134.339
C2	C1	C3	103.358	C2	C1	H6	128.896
C2	N4	O5	105.398	C3	C1	H6	127.746
C3	O5	N4	109.337	N4	C2	H7	118.377
O5	C3	H8	115.718

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)