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	hartrees
Energy at 0K	-245.957679
Energy at 298.15K
HF Energy	-245.635306
Nuclear repulsion energy	162.347559

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'	3311	3165	0.06	119.41	0.12	0.22
2	A'	3286	3141	0.10	52.84	0.63	0.77
3	A'	3268	3123	0.81	89.12	0.38	0.55
4	A'	1595	1525	8.54	2.79	0.06	0.11
5	A'	1464	1399	30.55	28.38	0.28	0.44
6	A'	1408	1346	5.46	2.68	0.09	0.16
7	A'	1251	1196	5.07	12.80	0.13	0.23
8	A'	1161	1110	22.28	3.45	0.49	0.66
9	A'	1129	1079	7.02	10.74	0.11	0.19
10	A'	1052	1005	6.73	2.91	0.65	0.79
11	A'	936	894	9.95	3.92	0.58	0.73
12	A'	919	878	1.18	1.05	0.55	0.71
13	A'	876	837	22.39	6.00	0.17	0.29
14	A"	925	884	4.97	0.80	0.75	0.86
15	A"	885	846	0.31	0.11	0.75	0.86
16	A"	793	758	59.58	0.16	0.75	0.86
17	A"	652	623	2.86	0.19	0.75	0.86
18	A"	614	587	12.65	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.366
C2	0.618	-0.958
C3	0.000	1.124
N4	-0.690	-0.992
O5	-1.092	0.345
H6	2.143	0.693
H7	1.160	-1.886
H8	-0.177	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4167	1.3546	2.2652	2.2151	1.0717	2.2524	2.2339
C2	1.4167		2.1709	1.3087	2.1493	2.2479	1.0752	3.2390
C3	1.3546	2.1709		2.2250	1.3413	2.1862	3.2255	1.0735
N4	2.2652	1.3087	2.2250		1.3953	3.2969	2.0553	3.2151
O5	2.2151	2.1493	1.3413	1.3953		3.2542	3.1699	2.0526
H6	1.0717	2.2479	2.1862	3.2969	3.2542		2.7604	2.7576
H7	2.2524	1.0752	3.2255	2.0553	3.1699	2.7604		4.2826
H8	2.2339	3.2390	1.0735	3.2151	2.0526	2.7576	4.2826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.378	C1	C2	H7	128.826
C1	C3	O5	110.498	C1	C3	H8	133.521
C2	C1	C3	103.115	C2	C1	H6	128.668
C2	N4	O5	105.239	C3	C1	H6	128.217
C3	O5	N4	108.770	N4	C2	H7	118.796
O5	C3	H8	115.981

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)