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	hartrees
Energy at 0K	-243.726304
Energy at 298.15K
HF Energy	-243.202266
Nuclear repulsion energy	157.192288

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'	3335	3161	0.94	108.67	0.11	0.20
2	A'	3309	3137	0.33	37.15	0.70	0.82
3	A'	3293	3121	0.81	74.33	0.46	0.63
4	A'	1529	1449	7.18	11.16	0.14	0.25
5	A'	1391	1319	26.56	5.09	0.70	0.82
6	A'	1359	1288	9.76	15.19	0.38	0.55
7	A'	1184	1123	3.93	12.19	0.26	0.42
8	A'	1155	1095	13.81	4.01	0.75	0.86
9	A'	1079	1023	0.80	6.09	0.17	0.29
10	A'	1017	964	11.91	1.19	0.75	0.85
11	A'	937	888	3.31	6.09	0.53	0.69
12	A'	897	850	0.38	2.87	0.32	0.49
13	A'	818	775	11.26	7.46	0.13	0.23
14	A"	875	829	11.32	2.15	0.75	0.86
15	A"	858	813	1.31	1.02	0.75	0.86
16	A"	779	739	74.22	1.69	0.75	0.86
17	A"	633	600	8.58	0.29	0.75	0.86
18	A"	589	558	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	1.161
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		1.4351	1.3691	2.3303	2.2822	1.0772	2.2663	2.2534
C2	1.4351		2.2248	1.3499	2.2388	2.2580	1.0791	3.2956
C3	1.3691	2.2248		2.3301	1.4043	2.1987	3.2777	1.0771
N4	2.3303	1.3499	2.3301		1.4941	3.3605	2.0900	3.3274
O5	2.2822	2.2388	1.4043	1.4941		3.3263	3.2679	2.1048
H6	1.0772	2.2580	2.1987	3.3605	3.3263		2.7559	2.7735
H7	2.2663	1.0791	3.2777	2.0900	3.2679	2.7559		4.3352
H8	2.2534	3.2956	1.0771	3.3274	2.1048	2.7735	4.3352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.557	C1	C2	H7	128.129
C1	C3	O5	110.749	C1	C3	H8	133.846
C2	C1	C3	104.983	C2	C1	H6	127.419
C2	N4	O5	103.736	C3	C1	H6	127.598
C3	O5	N4	106.975	N4	C2	H7	118.315
O5	C3	H8	115.405

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)