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	hartrees
Energy at 0K	-245.885795
Energy at 298.15K
HF Energy	-245.600922
Nuclear repulsion energy	161.992140

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'	3310	3310	0.21	116.70	0.13	0.22
2	A'	3288	3288	0.05	49.72	0.72	0.84
3	A'	3268	3268	1.84	88.03	0.41	0.58
4	A'	1597	1597	8.02	2.23	0.07	0.12
5	A'	1466	1466	32.37	28.56	0.33	0.50
6	A'	1410	1410	5.15	2.34	0.12	0.22
7	A'	1252	1252	5.90	10.99	0.18	0.31
8	A'	1161	1161	24.36	3.57	0.52	0.68
9	A'	1130	1130	7.89	9.84	0.14	0.25
10	A'	1055	1055	7.02	3.11	0.64	0.78
11	A'	939	939	10.14	4.65	0.59	0.74
12	A'	920	920	0.68	1.20	0.52	0.68
13	A'	882	882	23.63	5.98	0.18	0.31
14	A"	889	889	7.42	1.38	0.75	0.86
15	A"	859	859	0.35	0.06	0.75	0.86
16	A"	781	781	62.77	0.53	0.75	0.86
17	A"	645	645	2.27	0.25	0.75	0.86
18	A"	609	609	15.30	0.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.367
C2	0.618	-0.960
C3	0.000	1.126
N4	-0.694	-0.992
O5	-1.092	0.345
H6	2.153	0.694
H7	1.157	-1.896
H8	-0.186	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4217	1.3591	2.2724	2.2200	1.0766	2.2633	2.2452
C2	1.4217		2.1760	1.3122	2.1515	2.2568	1.0799	3.2492
C3	1.3591	2.1760		2.2288	1.3430	2.1961	3.2361	1.0779
N4	2.2724	1.3122	2.2288		1.3950	3.3087	2.0599	3.2199
O5	2.2200	2.1515	1.3430	1.3950		3.2643	3.1752	2.0536
H6	1.0766	2.2568	2.1961	3.3087	3.2643		2.7750	2.7757
H7	2.2633	1.0799	3.2361	2.0599	3.1752	2.7750		4.2991
H8	2.2452	3.2492	1.0779	3.2199	2.0536	2.7757	4.2991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.378	C1	C2	H7	129.059
C1	C3	O5	110.479	C1	C3	H8	133.903
C2	C1	C3	102.956	C2	C1	H6	128.675
C2	N4	O5	105.222	C3	C1	H6	128.369
C3	O5	N4	108.965	N4	C2	H7	118.564
O5	C3	H8	115.618

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)