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	hartrees
Energy at 0K	-245.971093
Energy at 298.15K
HF Energy	-245.638892
Nuclear repulsion energy	162.286558

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'	3303	3303	0.12	125.33	0.09	0.17
2	A'	3279	3279	0.31	51.97	0.64	0.78
3	A'	3259	3259	0.48	88.86	0.36	0.53
4	A'	1590	1590	9.78	4.66	0.00	0.01
5	A'	1459	1459	31.57	36.19	0.22	0.36
6	A'	1404	1404	4.69	4.89	0.02	0.05
7	A'	1247	1247	5.20	17.69	0.07	0.13
8	A'	1155	1155	22.20	3.94	0.29	0.45
9	A'	1125	1125	7.37	13.64	0.06	0.12
10	A'	1048	1048	6.99	2.37	0.62	0.77
11	A'	934	934	10.28	2.65	0.66	0.80
12	A'	915	915	1.26	0.58	0.49	0.66
13	A'	868	868	22.51	7.32	0.12	0.21
14	A"	926	926	5.11	0.27	0.75	0.86
15	A"	886	886	0.45	0.64	0.75	0.86
16	A"	797	797	63.93	0.15	0.75	0.86
17	A"	650	650	2.53	0.14	0.75	0.86
18	A"	612	612	11.40	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.366
C2	0.618	-0.958
C3	0.000	1.125
N4	-0.690	-0.992
O5	-1.092	0.345
H6	2.143	0.693
H7	1.160	-1.888
H8	-0.179	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4167	1.3546	2.2644	2.2145	1.0725	2.2542	2.2358
C2	1.4167		2.1728	1.3085	2.1508	2.2480	1.0760	3.2421
C3	1.3546	2.1728		2.2266	1.3417	2.1863	3.2283	1.0745
N4	2.2644	1.3085	2.2266		1.3970	3.2966	2.0552	3.2175
O5	2.2145	2.1508	1.3417	1.3970		3.2543	3.1719	2.0533
H6	1.0725	2.2480	2.1863	3.2966	3.2543		2.7623	2.7595
H7	2.2542	1.0760	3.2283	2.0552	3.1719	2.7623		4.2867
H8	2.2358	3.2421	1.0745	3.2175	2.0533	2.7595	4.2867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.321	C1	C2	H7	128.945
C1	C3	O5	110.424	C1	C3	H8	133.643
C2	C1	C3	103.241	C2	C1	H6	128.612
C2	N4	O5	105.255	C3	C1	H6	128.147
C3	O5	N4	108.759	N4	C2	H7	118.734
O5	C3	H8	115.933

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULL/daug-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: B2PLYP=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)