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	hartrees
Energy at 0K	-243.210695
Energy at 298.15K
HF Energy	-243.210695
Nuclear repulsion energy	161.339461

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'	3502	3161	0.88	94.82	0.09	0.17
2	A'	3474	3136	0.50	45.26	0.72	0.84
3	A'	3452	3116	1.82	75.08	0.40	0.57
4	A'	1732	1564	16.22	1.66	0.26	0.41
5	A'	1563	1411	30.07	36.15	0.31	0.48
6	A'	1501	1355	12.95	1.93	0.35	0.52
7	A'	1358	1226	8.47	8.25	0.48	0.65
8	A'	1252	1130	14.65	10.46	0.48	0.65
9	A'	1126	1016	20.61	5.61	0.51	0.67
10	A'	1099	992	7.86	2.94	0.13	0.23
11	A'	1030	929	9.69	5.72	0.58	0.73
12	A'	980	885	1.30	1.60	0.44	0.61
13	A'	927	837	35.71	9.17	0.20	0.33
14	A"	1116	1007	0.08	2.63	0.75	0.86
15	A"	1066	962	2.91	2.68	0.75	0.86
16	A"	920	831	84.33	1.13	0.75	0.86
17	A"	698	630	13.21	0.03	0.75	0.86
18	A"	624	563	14.50	2.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.110	0.390
C2	0.620	-0.961
C3	0.000	1.138
N4	-0.670	-1.028
O5	-1.106	0.345
H6	2.123	0.707
H7	1.193	-1.858
H8	-0.164	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4362	1.3384	2.2753	2.2156	1.0622	2.2493	2.2041
C2	1.4362		2.1883	1.2917	2.1639	2.2452	1.0649	3.2452
C3	1.3384	2.1883		2.2676	1.3606	2.1664	3.2250	1.0631
N4	2.2753	1.2917	2.2676		1.4408	3.2884	2.0395	3.2563
O5	2.2156	2.1639	1.3606	1.4408		3.2490	3.1840	2.0699
H6	1.0622	2.2452	2.1664	3.2884	3.2490		2.7288	2.7250
H7	2.2493	1.0649	3.2250	2.0395	3.1840	2.7288		4.2682
H8	2.2041	3.2452	1.0631	3.2563	2.0699	2.7250	4.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.935	C1	C2	H7	127.516
C1	C3	O5	110.348	C1	C3	H8	132.883
C2	C1	C3	104.073	C2	C1	H6	127.330
C2	N4	O5	104.595	C3	C1	H6	128.597
C3	O5	N4	108.049	N4	C2	H7	119.549
O5	C3	H8	116.769

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/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	-0.489
2	C	0.110
3	C	0.259
4	N	-0.223
5	O	-0.508
6	H	0.264
7	H	0.292
8	H	0.295

	x	y	z	Total
	3.405	1.552	0.000	3.742
CHELPG	3.291	1.519	0.000	3.624
AIM
ESP

	x	y	z
x	5.401	-0.444	0.000
y	-0.444	5.793	0.000
z	0.000	0.000	1.650

<r²>	77.562
(<r²>)^1/2	8.807

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)