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	hartrees
Energy at 0K	-245.475973
Energy at 298.15K
HF Energy	-244.608663
Nuclear repulsion energy	162.244098

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'	3350	3164	1.06	97.37	0.11	0.20
2	A'	3321	3136	1.00	40.53	0.59	0.74
3	A'	3309	3126	0.13	85.94	0.40	0.57
4	A'	1580	1492	5.63	5.86	0.10	0.18
5	A'	1455	1374	25.43	16.20	0.40	0.57
6	A'	1401	1323	2.84	3.37	0.09	0.16
7	A'	1238	1169	5.17	9.93	0.11	0.20
8	A'	1193	1127	13.77	4.14	0.58	0.74
9	A'	1145	1081	5.55	9.69	0.10	0.19
10	A'	1061	1002	5.81	4.53	0.69	0.82
11	A'	970	917	25.83	6.78	0.10	0.18
12	A'	922	871	3.26	3.71	0.73	0.85
13	A'	916	865	3.34	0.57	0.75	0.86
14	A"	899	849	5.07	1.15	0.75	0.86
15	A"	853	806	1.05	0.23	0.75	0.86
16	A"	796	752	52.13	0.86	0.75	0.86
17	A"	659	622	0.59	0.53	0.75	0.86
18	A"	621	587	10.45	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.361
C2	0.624	-0.957
C3	0.000	1.124
N4	-0.702	-0.981
O5	-1.090	0.339
H6	2.153	0.694
H7	1.155	-1.896
H8	-0.193	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4122	1.3632	2.2706	2.2203	1.0756	2.2574	2.2525
C2	1.4122		2.1728	1.3258	2.1493	2.2503	1.0789	3.2459
C3	1.3632	2.1728		2.2187	1.3434	2.1953	3.2336	1.0775
N4	2.2706	1.3258	2.2187		1.3760	3.3094	2.0705	3.2054
O5	2.2203	2.1493	1.3434	1.3760		3.2624	3.1686	2.0513
H6	1.0756	2.2503	2.1953	3.3094	3.2624		2.7753	2.7793
H7	2.2574	1.0789	3.2336	2.0705	3.1686	2.7753		4.2973
H8	2.2525	3.2459	1.0775	3.2054	2.0513	2.7793	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.011	C1	C2	H7	129.481
C1	C3	O5	110.230	C1	C3	H8	134.361
C2	C1	C3	103.030	C2	C1	H6	129.012
C2	N4	O5	105.389	C3	C1	H6	127.958
C3	O5	N4	109.341	N4	C2	H7	118.509
O5	C3	H8	115.409

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)