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	hartrees
Energy at 0K	-245.772763
Energy at 298.15K
HF Energy	-245.772763
Nuclear repulsion energy	162.636037

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'	3325	3177	0.44	124.68	0.11	0.21
2	A'	3302	3155	0.49	50.01	0.70	0.83
3	A'	3283	3136	0.50	92.00	0.40	0.57
4	A'	1630	1557	10.91	2.61	0.04	0.07
5	A'	1501	1434	34.65	39.93	0.22	0.36
6	A'	1423	1359	6.00	3.76	0.10	0.19
7	A'	1265	1209	8.41	15.09	0.12	0.21
8	A'	1179	1126	16.77	1.69	0.48	0.65
9	A'	1146	1095	9.80	14.27	0.10	0.18
10	A'	1057	1010	5.24	2.78	0.60	0.75
11	A'	956	913	37.61	5.11	0.15	0.27
12	A'	932	890	4.30	2.35	0.58	0.74
13	A'	925	884	2.42	2.51	0.70	0.82
14	A"	915	874	7.24	0.58	0.75	0.86
15	A"	878	838	0.03	0.58	0.75	0.86
16	A"	786	751	72.35	0.03	0.75	0.86
17	A"	655	626	0.97	0.39	0.75	0.86
18	A"	611	583	15.34	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.364
C2	0.612	-0.960
C3	0.000	1.123
N4	-0.696	-0.980
O5	-1.085	0.340
H6	2.155	0.691
H7	1.149	-1.900
H8	-0.185	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4200	1.3586	2.2649	2.2121	1.0791	2.2635	2.2464
C2	1.4200		2.1706	1.3088	2.1380	2.2593	1.0824	3.2464
C3	1.3586	2.1706		2.2151	1.3379	2.1980	3.2334	1.0805
N4	2.2649	1.3088	2.2151		1.3764	3.3050	2.0618	3.2084
O5	2.2121	2.1380	1.3379	1.3764		3.2592	3.1636	2.0547
H6	1.0791	2.2593	2.1980	3.3050	3.2592		2.7789	2.7778
H7	2.2635	1.0824	3.2334	2.0618	3.1636	2.7789		4.2991
H8	2.2464	3.2464	1.0805	3.2084	2.0547	2.7778	4.2991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.139	C1	C2	H7	129.023
C1	C3	O5	110.243	C1	C3	H8	133.824
C2	C1	C3	102.716	C2	C1	H6	128.885
C2	N4	O5	105.515	C3	C1	H6	128.399
C3	O5	N4	109.387	N4	C2	H7	118.838
O5	C3	H8	115.933

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/6-31+G**

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	0.002
2	C	-0.173
3	C	-0.123
4	N	-0.252
5	O	-0.013
6	H	0.184
7	H	0.186
8	H	0.189

	x	y	z	Total
	2.675	1.601	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	6.771	-0.099	0.000
y	-0.099	7.282	0.000
z	0.000	0.000	3.999

<r²>	76.626
(<r²>)^1/2	8.754

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)