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	hartrees
Energy at 0K	-246.129695
Energy at 298.15K
HF Energy	-246.129695
Nuclear repulsion energy	162.290789

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'	3279	3173	0.05	122.91	0.10	0.18
2	A'	3256	3150	0.14	56.98	0.63	0.77
3	A'	3234	3129	0.77	89.32	0.35	0.52
4	A'	1597	1545	11.12	3.52	0.02	0.03
5	A'	1460	1413	31.06	41.35	0.19	0.32
6	A'	1401	1356	6.64	3.64	0.07	0.13
7	A'	1250	1209	5.79	16.58	0.09	0.16
8	A'	1150	1112	22.27	4.89	0.26	0.41
9	A'	1119	1083	10.49	12.43	0.08	0.14
10	A'	1042	1008	6.58	2.22	0.54	0.70
11	A'	935	905	10.67	2.54	0.70	0.83
12	A'	919	889	1.47	0.63	0.58	0.73
13	A'	866	838	23.98	6.29	0.13	0.23
14	A"	924	894	5.17	0.31	0.75	0.86
15	A"	887	859	0.16	0.69	0.75	0.86
16	A"	786	761	62.53	0.14	0.75	0.86
17	A"	649	627	2.64	0.14	0.75	0.86
18	A"	609	589	12.47	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.616	-0.960
C3	0.000	1.125
N4	-0.689	-0.993
O5	-1.091	0.346
H6	2.145	0.694
H7	1.161	-1.890
H8	-0.176	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4205	1.3537	2.2643	2.2134	1.0743	2.2580	2.2349
C2	1.4205		2.1739	1.3047	2.1493	2.2528	1.0783	3.2448
C3	1.3537	2.1739		2.2267	1.3410	2.1881	3.2309	1.0763
N4	2.2643	1.3047	2.2267		1.3977	3.2978	2.0558	3.2203
O5	2.2134	2.1493	1.3410	1.3977		3.2553	3.1737	2.0558
H6	1.0743	2.2528	2.1881	3.2978	3.2553		2.7655	2.7599
H7	2.2580	1.0783	3.2309	2.0558	3.1737	2.7655		4.2906
H8	2.2349	3.2448	1.0763	3.2203	2.0558	2.7599	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.306	C1	C2	H7	128.760
C1	C3	O5	110.449	C1	C3	H8	133.453
C2	C1	C3	103.157	C2	C1	H6	128.579
C2	N4	O5	105.316	C3	C1	H6	128.263
C3	O5	N4	108.771	N4	C2	H7	118.934
O5	C3	H8	116.098

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/aug-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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Number	Element	Mulliken
1	C	-0.155
2	C	-0.205
3	C	-0.443
4	N	-0.372
5	O	-0.294
6	H	0.359
7	H	0.542
8	H	0.567

	x	y	z	Total
	2.625	1.507	0.000	3.027
CHELPG
AIM
ESP

	x	y	z
x	7.148	-0.087	0.000
y	-0.087	7.824	0.000
z	0.000	0.000	4.532

<r²>	76.912
(<r²>)^1/2	8.770

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)