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	hartrees
Energy at 0K	-244.390890
Energy at 298.15K
HF Energy	-244.390890
Nuclear repulsion energy	159.324321

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'	3350	3217	1.48	94.43	0.10	0.18
2	A'	3320	3188	1.01	54.17	0.63	0.77
3	A'	3299	3168	0.90	73.15	0.39	0.56
4	A'	1580	1517	10.07	4.04	0.12	0.22
5	A'	1428	1371	26.77	22.55	0.45	0.62
6	A'	1385	1330	4.18	5.84	0.16	0.28
7	A'	1238	1189	7.00	8.50	0.30	0.46
8	A'	1159	1113	17.70	8.26	0.58	0.74
9	A'	1094	1051	3.17	7.47	0.14	0.24
10	A'	1047	1006	13.88	2.47	0.72	0.84
11	A'	950	913	3.10	5.20	0.65	0.79
12	A'	914	878	0.60	1.78	0.44	0.61
13	A'	839	806	16.88	7.05	0.15	0.26
14	A"	963	925	1.60	1.63	0.75	0.86
15	A"	919	882	4.82	1.47	0.75	0.86
16	A"	816	784	85.12	1.16	0.75	0.86
17	A"	646	620	10.75	0.12	0.75	0.86
18	A"	595	572	9.00	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.383
C2	0.638	-0.959
C3	0.000	1.146
N4	-0.683	-1.044
O5	-1.124	0.355
H6	2.149	0.709
H7	1.217	-1.868
H8	-0.166	2.210

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4280	1.3587	2.3033	2.2487	1.0750	2.2537	2.2361
C2	1.4280		2.1997	1.3234	2.1976	2.2508	1.0783	3.2692
C3	1.3587	2.1997		2.2945	1.3749	2.1929	3.2510	1.0765
N4	2.3033	1.3234	2.2945		1.4668	3.3307	2.0713	3.2951
O5	2.2487	2.1976	1.3749	1.4668		3.2921	3.2285	2.0883
H6	1.0750	2.2508	2.1929	3.3307	3.2921		2.7405	2.7585
H7	2.2537	1.0783	3.2510	2.0713	3.2285	2.7405		4.3063
H8	2.2361	3.2692	1.0765	3.2951	2.0883	2.7585	4.3063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.625	C1	C2	H7	127.553
C1	C3	O5	110.692	C1	C3	H8	133.005
C2	C1	C3	104.224	C2	C1	H6	127.560
C2	N4	O5	103.805	C3	C1	H6	128.216
C3	O5	N4	107.654	N4	C2	H7	118.823
O5	C3	H8	116.303

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/3-21G

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	-0.391
2	C	0.044
3	C	0.141
4	N	-0.220
5	O	-0.365
6	H	0.240
7	H	0.274
8	H	0.277

	x	y	z	Total
	2.907	1.506	0.000	3.274
CHELPG
AIM
ESP

	x	y	z
x	5.538	-0.300	0.000
y	-0.300	6.250	0.000
z	0.000	0.000	1.768

<r²>	78.709
(<r²>)^1/2	8.872

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)