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	hartrees
Energy at 0K	-245.860767
Energy at 298.15K
HF Energy	-245.860767
Nuclear repulsion energy	160.175243

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'	3365	3365	0.53	118.86	0.11	0.20
2	A'	3340	3340	0.68	37.30	0.54	0.70
3	A'	3325	3325	0.79	80.35	0.49	0.66
4	A'	1619	1619	8.62	2.34	0.11	0.20
5	A'	1481	1481	29.70	32.01	0.38	0.55
6	A'	1411	1411	6.05	3.91	0.13	0.23
7	A'	1268	1268	8.21	8.74	0.30	0.46
8	A'	1170	1170	20.20	8.21	0.52	0.68
9	A'	1110	1110	5.43	7.58	0.15	0.25
10	A'	1069	1069	13.46	2.89	0.75	0.86
11	A'	949	949	4.37	5.52	0.65	0.79
12	A'	932	932	1.30	1.58	0.61	0.75
13	A'	822	822	24.09	8.42	0.18	0.31
14	A"	966	966	2.99	1.99	0.75	0.86
15	A"	929	929	2.63	1.02	0.75	0.86
16	A"	820	820	80.58	0.94	0.75	0.86
17	A"	647	647	6.46	0.06	0.75	0.86
18	A"	606	606	11.80	1.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.379
C2	0.633	-0.963
C3	0.000	1.146
N4	-0.688	-1.025
O5	-1.110	0.347
H6	2.148	0.700
H7	1.196	-1.881
H8	-0.181	2.206

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4285	1.3597	2.2906	2.2324	1.0754	2.2612	2.2446
C2	1.4285		2.2024	1.3216	2.1803	2.2507	1.0773	3.2722
C3	1.3597	2.2024		2.2780	1.3677	2.1942	3.2554	1.0753
N4	2.2906	1.3216	2.2780		1.4362	3.3198	2.0692	3.2711
O5	2.2324	2.1803	1.3677	1.4362		3.2775	3.2071	2.0782
H6	1.0754	2.2507	2.1942	3.3198	3.2775		2.7516	2.7738
H7	2.2612	1.0773	3.2554	2.0692	3.2071	2.7516		4.3134
H8	2.2446	3.2722	1.0753	3.2711	2.0782	2.7738	4.3134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.744	C1	C2	H7	128.396
C1	C3	O5	109.876	C1	C3	H8	134.063
C2	C1	C3	104.325	C2	C1	H6	127.450
C2	N4	O5	104.408	C3	C1	H6	128.225
C3	O5	N4	108.647	N4	C2	H7	118.859
O5	C3	H8	116.061

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/6-31G

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	-0.238
2	C	-0.028
3	C	0.125
4	N	-0.119
5	O	-0.406
6	H	0.207
7	H	0.225
8	H	0.233

	x	y	z	Total
	3.265	1.617	0.000	3.643
CHELPG
AIM
ESP

	x	y	z
x	5.909	-0.271	0.000
y	-0.271	6.498	0.000
z	0.000	0.000	2.155

<r²>	78.176
(<r²>)^1/2	8.842

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)