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	hartrees
Energy at 0K	-245.584251
Energy at 298.15K
HF Energy	-244.672596
Nuclear repulsion energy	162.236106

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'	3330	3162	0.47	119.10	0.12	0.21
2	A'	3305	3138	0.67	41.90	0.66	0.79
3	A'	3292	3125	0.28	88.51	0.39	0.57
4	A'	1576	1496	6.76	7.33	0.08	0.14
5	A'	1454	1381	25.55	17.33	0.37	0.54
6	A'	1398	1327	2.67	4.91	0.09	0.16
7	A'	1231	1169	4.18	12.85	0.08	0.15
8	A'	1180	1120	16.54	2.94	0.57	0.73
9	A'	1138	1080	5.69	10.66	0.10	0.18
10	A'	1053	1000	6.54	3.58	0.70	0.82
11	A'	955	907	25.73	6.71	0.13	0.24
12	A'	919	872	2.33	4.30	0.67	0.80
13	A'	910	864	5.28	0.26	0.50	0.67
14	A"	901	856	4.62	0.48	0.75	0.86
15	A"	858	815	3.16	0.04	0.75	0.86
16	A"	786	746	63.16	0.17	0.75	0.86
17	A"	656	623	0.68	0.31	0.75	0.86
18	A"	620	589	11.80	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.361
C2	0.624	-0.957
C3	0.000	1.125
N4	-0.699	-0.983
O5	-1.092	0.340
H6	2.149	0.694
H7	1.156	-1.893
H8	-0.186	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4115	1.3619	2.2679	2.2194	1.0737	2.2548	2.2467
C2	1.4115		2.1740	1.3233	2.1509	2.2471	1.0764	3.2442
C3	1.3619	2.1740		2.2212	1.3451	2.1914	3.2321	1.0751
N4	2.2679	1.3233	2.2212		1.3799	3.3044	2.0658	3.2085
O5	2.2194	2.1509	1.3451	1.3799		3.2596	3.1681	2.0549
H6	1.0737	2.2471	2.1914	3.3044	3.2596		2.7709	2.7697
H7	2.2548	1.0764	3.2321	2.0658	3.1681	2.7709		4.2924
H8	2.2467	3.2442	1.0751	3.2085	2.0549	2.7697	4.2924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.013	C1	C2	H7	129.512
C1	C3	O5	110.150	C1	C3	H8	134.078
C2	C1	C3	103.221	C2	C1	H6	128.920
C2	N4	O5	105.426	C3	C1	H6	127.858
C3	O5	N4	109.191	N4	C2	H7	118.475
O5	C3	H8	115.772

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)