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	hartrees
Energy at 0K	-243.717705
Energy at 298.15K
HF Energy	-243.202191
Nuclear repulsion energy	157.168994

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	3172	0.92	108.71	0.11	0.20
2	A'	3309	3148	0.31	37.26	0.70	0.82
3	A'	3292	3132	0.82	74.40	0.46	0.63
4	A'	1529	1454	7.20	11.18	0.14	0.25
5	A'	1391	1323	26.55	5.09	0.70	0.82
6	A'	1358	1292	9.76	15.18	0.38	0.55
7	A'	1184	1126	3.93	12.19	0.27	0.42
8	A'	1155	1099	13.77	4.00	0.75	0.86
9	A'	1079	1026	0.79	6.11	0.17	0.29
10	A'	1017	967	11.93	1.19	0.75	0.86
11	A'	936	891	3.33	6.09	0.53	0.69
12	A'	897	853	0.38	2.86	0.32	0.49
13	A'	817	778	11.24	7.46	0.13	0.23
14	A"	874	832	11.28	2.16	0.75	0.86
15	A"	857	815	1.34	1.02	0.75	0.86
16	A"	779	741	74.20	1.69	0.75	0.86
17	A"	633	602	8.63	0.29	0.75	0.86
18	A"	588	560	7.15	1.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.393
C2	0.661	-0.963
C3	0.000	1.162
N4	-0.685	-1.066
O5	-1.149	0.354
H6	2.156	0.730
H7	1.244	-1.871
H8	-0.181	2.223

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4353	1.3693	2.3306	2.2826	1.0773	2.2665	2.2536
C2	1.4353		2.2251	1.3500	2.2391	2.2583	1.0792	3.2960
C3	1.3693	2.2251		2.3305	1.4045	2.1990	3.2781	1.0772
N4	2.3306	1.3500	2.3305		1.4944	3.3609	2.0903	3.3279
O5	2.2826	2.2391	1.4045	1.4944		3.3268	3.2683	2.1051
H6	1.0773	2.2583	2.1990	3.3609	3.3268		2.7561	2.7738
H7	2.2665	1.0792	3.2781	2.0903	3.2683	2.7561		4.3357
H8	2.2536	3.2960	1.0772	3.3279	2.1051	2.7738	4.3357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.559	C1	C2	H7	128.122
C1	C3	O5	110.749	C1	C3	H8	133.843
C2	C1	C3	104.983	C2	C1	H6	127.418
C2	N4	O5	103.736	C3	C1	H6	127.598
C3	O5	N4	106.973	N4	C2	H7	118.319
O5	C3	H8	115.408

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)