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	hartrees
Energy at 0K	-244.982432
Energy at 298.15K
HF Energy	-244.454169
Nuclear repulsion energy	157.197062

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	3168	0.54	122.69	0.14	0.24
2	A'	3306	3141	0.18	41.16	0.28	0.44
3	A'	3292	3128	0.78	78.77	0.59	0.74
4	A'	1546	1469	7.17	11.66	0.13	0.24
5	A'	1424	1353	29.21	17.66	0.45	0.63
6	A'	1367	1299	5.71	7.23	0.14	0.25
7	A'	1211	1150	2.44	8.30	0.20	0.33
8	A'	1156	1098	16.25	8.30	0.57	0.72
9	A'	1091	1037	0.24	6.20	0.21	0.35
10	A'	1021	970	16.33	1.29	0.69	0.81
11	A'	922	876	4.24	6.21	0.55	0.71
12	A'	893	848	0.82	2.22	0.45	0.62
13	A'	748	711	14.01	10.40	0.14	0.25
14	A"	838	796	19.30	2.51	0.75	0.86
15	A"	797	758	3.87	0.01	0.75	0.86
16	A"	753	715	64.49	1.58	0.75	0.86
17	A"	613	582	3.85	0.13	0.75	0.86
18	A"	580	551	10.84	1.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.388
C2	0.659	-0.969
C3	0.000	1.168
N4	-0.688	-1.059
O5	-1.142	0.353
H6	2.162	0.722
H7	1.233	-1.887
H8	-0.194	2.231

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4372	1.3759	2.3266	2.2758	1.0820	2.2771	2.2714
C2	1.4372		2.2363	1.3504	2.2342	2.2626	1.0829	3.3118
C3	1.3759	2.2363		2.3316	1.4035	2.2077	3.2946	1.0807
N4	2.3266	1.3504	2.3316		1.4834	3.3616	2.0921	3.3278
O5	2.2758	2.2342	1.4035	1.4834		3.3252	3.2649	2.1045
H6	1.0820	2.2626	2.2077	3.3616	3.3252		2.7697	2.7979
H7	2.2771	1.0829	3.2946	2.0921	3.2649	2.7697		4.3585
H8	2.2714	3.3118	1.0807	3.3278	2.1045	2.7979	4.3585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.114	C1	C2	H7	128.714
C1	C3	O5	109.931	C1	C3	H8	134.880
C2	C1	C3	105.284	C2	C1	H6	127.265
C2	N4	O5	103.973	C3	C1	H6	127.451
C3	O5	N4	107.698	N4	C2	H7	118.172
O5	C3	H8	115.189

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)