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	hartrees
Energy at 0K	-245.657409
Energy at 298.15K
HF Energy	-244.673726
Nuclear repulsion energy	162.820233

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'	3350	3180	0.54	118.87	0.12	0.21
2	A'	3321	3153	0.69	34.41	0.67	0.80
3	A'	3309	3142	0.28	90.48	0.42	0.59
4	A'	1590	1509	6.92	6.96	0.08	0.14
5	A'	1469	1394	25.52	17.12	0.38	0.55
6	A'	1411	1339	2.46	4.92	0.09	0.16
7	A'	1244	1181	4.25	12.25	0.08	0.15
8	A'	1190	1130	17.02	2.86	0.56	0.72
9	A'	1147	1089	5.50	10.84	0.09	0.17
10	A'	1063	1009	6.61	3.41	0.70	0.83
11	A'	961	912	25.92	6.46	0.13	0.23
12	A'	926	879	2.19	4.22	0.68	0.81
13	A'	918	871	5.39	0.29	0.52	0.68
14	A"	929	882	3.31	0.47	0.75	0.86
15	A"	879	834	4.03	0.04	0.75	0.86
16	A"	803	762	63.92	0.15	0.75	0.86
17	A"	664	630	0.98	0.29	0.75	0.86
18	A"	629	597	10.94	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.360
C2	0.622	-0.954
C3	0.000	1.122
N4	-0.696	-0.980
O5	-1.089	0.338
H6	2.140	0.690
H7	1.154	-1.883
H8	-0.183	2.176

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4060	1.3570	2.2592	2.2120	1.0687	2.2437	2.2370
C2	1.4060		2.1664	1.3182	2.1437	2.2372	1.0714	3.2315
C3	1.3570	2.1664		2.2135	1.3411	2.1828	3.2190	1.0702
N4	2.2592	1.3182	2.2135		1.3753	3.2907	2.0590	3.1971
O5	2.2120	2.1437	1.3411	1.3753		3.2475	3.1570	2.0487
H6	1.0687	2.2372	2.1828	3.2907	3.2475		2.7558	2.7575
H7	2.2437	1.0714	3.2190	2.0590	3.1570	2.7558		4.2741
H8	2.2370	3.2315	1.0702	3.1971	2.0487	2.7575	4.2741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.017	C1	C2	H7	129.333
C1	C3	O5	110.133	C1	C3	H8	133.987
C2	C1	C3	103.252	C2	C1	H6	128.868
C2	N4	O5	105.461	C3	C1	H6	127.880
C3	O5	N4	109.137	N4	C2	H7	118.651
O5	C3	H8	115.879

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)