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	hartrees
Energy at 0K	-245.313288
Energy at 298.15K
HF Energy	-244.582901
Nuclear repulsion energy	161.466845

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'	3347	3156	0.33	108.84	0.10	0.18
2	A'	3326	3136	0.26	41.15	0.74	0.85
3	A'	3308	3120	0.74	85.02	0.40	0.57
4	A'	1604	1513	6.20	6.73	0.12	0.21
5	A'	1484	1400	27.21	17.62	0.44	0.61
6	A'	1418	1337	2.98	4.15	0.12	0.22
7	A'	1250	1179	4.29	8.36	0.17	0.29
8	A'	1193	1125	17.65	4.95	0.58	0.73
9	A'	1153	1087	4.09	7.85	0.13	0.23
10	A'	1077	1016	6.26	4.62	0.70	0.82
11	A'	957	902	24.19	7.83	0.15	0.26
12	A'	922	869	1.59	4.83	0.64	0.78
13	A'	915	863	8.09	0.57	0.41	0.59
14	A"	852	803	12.14	2.36	0.75	0.86
15	A"	810	764	0.20	0.09	0.75	0.86
16	A"	771	727	57.44	1.51	0.75	0.86
17	A"	644	608	0.03	0.57	0.75	0.86
18	A"	602	568	12.86	0.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.366
C2	0.629	-0.957
C3	0.000	1.132
N4	-0.699	-0.994
O5	-1.098	0.339
H6	2.156	0.698
H7	1.171	-1.894
H8	-0.194	2.195

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4141	1.3639	2.2780	2.2267	1.0796	2.2603	2.2571
C2	1.4141		2.1817	1.3287	2.1593	2.2514	1.0823	3.2577
C3	1.3639	2.1817		2.2379	1.3544	2.1992	3.2446	1.0805
N4	2.2780	1.3287	2.2379		1.3914	3.3185	2.0754	3.2285
O5	2.2267	2.1593	1.3544	1.3914		3.2736	3.1835	2.0642
H6	1.0796	2.2514	2.1992	3.3185	3.2736		2.7724	2.7866
H7	2.2603	1.0823	3.2446	2.0754	3.1835	2.7724		4.3107
H8	2.2571	3.2577	1.0805	3.2285	2.0642	2.7866	4.3107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.270	C1	C2	H7	129.273
C1	C3	O5	109.998	C1	C3	H8	134.525
C2	C1	C3	103.487	C2	C1	H6	128.571
C2	N4	O5	105.070	C3	C1	H6	127.942
C3	O5	N4	109.175	N4	C2	H7	118.457
O5	C3	H8	115.477

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)