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	hartrees
Energy at 0K	-244.995457
Energy at 298.15K
HF Energy	-244.489915
Nuclear repulsion energy	156.021586

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'	3322	3200	0.22	120.55	0.12	0.22
2	A'	3292	3170	0.01	34.73	0.30	0.46
3	A'	3272	3151	1.15	72.42	0.55	0.71
4	A'	1507	1452	9.15	16.07	0.17	0.29
5	A'	1382	1331	27.86	14.57	0.38	0.55
6	A'	1327	1278	7.22	11.49	0.18	0.31
7	A'	1165	1122	2.28	9.50	0.19	0.32
8	A'	1126	1085	22.05	7.81	0.46	0.63
9	A'	1067	1028	0.99	8.54	0.13	0.23
10	A'	1000	963	16.03	1.08	0.75	0.86
11	A'	910	877	7.64	9.06	0.51	0.68
12	A'	872	839	0.08	3.65	0.43	0.61
13	A'	797	768	17.39	9.90	0.17	0.30
14	A"	822	792	2.69	1.75	0.75	0.86
15	A"	784	755	50.38	0.08	0.75	0.86
16	A"	725	698	58.23	0.57	0.75	0.86
17	A"	616	593	6.03	0.74	0.75	0.86
18	A"	581	559	10.14	1.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.146	0.391
C2	0.668	-0.978
C3	0.000	1.180
N4	-0.700	-1.060
O5	-1.148	0.349
H6	2.177	0.728
H7	1.234	-1.906
H8	-0.205	2.245

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4503	1.3912	2.3474	2.2944	1.0853	2.2985	2.2939
C2	1.4503		2.2596	1.3699	2.2494	2.2785	1.0868	3.3394
C3	1.3912	2.2596		2.3469	1.4178	2.2236	3.3237	1.0842
N4	2.3474	1.3699	2.3469		1.4784	3.3874	2.1109	3.3415
O5	2.2944	2.2494	1.4178	1.4784		3.3472	3.2803	2.1176
H6	1.0853	2.2785	2.2236	3.3874	3.3472		2.7978	2.8242
H7	2.2985	1.0868	3.3237	2.1109	3.2803	2.7978		4.3932
H8	2.2939	3.3394	1.0842	3.3415	2.1176	2.8242	4.3932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.649	C1	C2	H7	129.339
C1	C3	O5	109.530	C1	C3	H8	135.479
C2	C1	C3	105.325	C2	C1	H6	127.351
C2	N4	O5	104.258	C3	C1	H6	127.323
C3	O5	N4	108.237	N4	C2	H7	118.011
O5	C3	H8	114.991

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)