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	hartrees
Energy at 0K	-44.255493
Energy at 298.15K
HF Energy	-43.515610
Nuclear repulsion energy	83.066901

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'	3314	3158	0.01	123.01	0.11	0.20
2	A'	3293	3138	0.11	42.15	0.72	0.84
3	A'	3278	3123	0.97	90.46	0.40	0.57
4	A'	1560	1486	7.14	8.22	0.08	0.15
5	A'	1445	1377	28.14	20.12	0.39	0.57
6	A'	1383	1318	3.05	5.64	0.10	0.18
7	A'	1217	1159	5.24	11.17	0.08	0.15
8	A'	1171	1116	20.30	4.55	0.48	0.64
9	A'	1125	1072	5.32	11.01	0.10	0.18
10	A'	1055	1005	6.89	3.83	0.67	0.80
11	A'	949	904	29.88	8.78	0.14	0.25
12	A'	907	864	2.61	5.39	0.60	0.75
13	A'	894	852	4.19	0.53	0.71	0.83
14	A"	809	771	11.08	0.25	0.75	0.86
15	A"	807	769	30.45	0.84	0.75	0.86
16	A"	749	713	58.53	0.39	0.75	0.86
17	A"	621	592	0.12	0.23	0.75	0.86
18	A"	595	567	10.47	0.80	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.138	0.368
C2	0.635	-0.965
C3	0.000	1.141
N4	-0.704	-1.001
O5	-1.106	0.343
H6	2.166	0.702
H7	1.170	-1.908
H8	-0.199	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4256	1.3750	2.2948	2.2435	1.0811	2.2765	2.2714
C2	1.4256		2.1998	1.3390	2.1775	2.2639	1.0838	3.2781
C3	1.3750	2.1998		2.2542	1.3634	2.2100	3.2654	1.0825
N4	2.2948	1.3390	2.2542		1.4027	3.3370	2.0820	3.2451
O5	2.2435	2.1775	1.3634	1.4027		3.2914	3.2010	2.0707
H6	1.0811	2.2639	2.2100	3.3370	3.2914		2.7933	2.8022
H7	2.2765	1.0838	3.2654	2.0820	3.2010	2.7933		4.3345
H8	2.2714	3.2781	1.0825	3.2451	2.0707	2.8022	4.3345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.169	C1	C2	H7	129.735
C1	C3	O5	110.024	C1	C3	H8	134.768
C2	C1	C3	103.513	C2	C1	H6	128.626
C2	N4	O5	105.138	C3	C1	H6	127.861
C3	O5	N4	109.156	N4	C2	H7	118.096
O5	C3	H8	115.208

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)