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	hartrees
Energy at 0K	-245.875533
Energy at 298.15K
HF Energy	-245.875533
Nuclear repulsion energy	163.241579

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'	3303	3303	0.18	118.11	0.10	0.19
2	A'	3278	3278	0.14	52.83	0.61	0.76
3	A'	3258	3258	0.82	88.82	0.36	0.53
4	A'	1621	1621	10.17	2.01	0.08	0.15
5	A'	1489	1489	31.84	35.10	0.21	0.35
6	A'	1418	1418	7.17	2.67	0.13	0.23
7	A'	1262	1262	7.09	14.45	0.13	0.23
8	A'	1170	1170	19.11	1.82	0.54	0.70
9	A'	1141	1141	9.08	12.66	0.11	0.20
10	A'	1051	1051	5.44	3.00	0.60	0.75
11	A'	948	948	28.11	3.99	0.19	0.32
12	A'	932	932	8.14	4.03	0.46	0.63
13	A'	930	930	4.54	1.10	0.75	0.86
14	A"	927	927	5.73	0.90	0.75	0.86
15	A"	891	891	0.24	0.15	0.75	0.86
16	A"	793	793	62.10	0.04	0.75	0.86
17	A"	662	662	1.45	0.22	0.75	0.86
18	A"	619	619	14.05	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.363
C2	0.610	-0.957
C3	0.000	1.118
N4	-0.692	-0.977
O5	-1.082	0.340
H6	2.146	0.690
H7	1.146	-1.894
H8	-0.180	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4158	1.3519	2.2545	2.2038	1.0756	2.2568	2.2353
C2	1.4158		2.1627	1.3018	2.1317	2.2527	1.0794	3.2354
C3	1.3519	2.1627		2.2058	1.3329	2.1883	3.2224	1.0777
N4	2.2545	1.3018	2.2058		1.3730	3.2914	2.0544	3.1984
O5	2.2038	2.1317	1.3329	1.3730		3.2472	3.1551	2.0501
H6	1.0756	2.2527	2.1883	3.2914	3.2472		2.7707	2.7621
H7	2.2568	1.0794	3.2224	2.0544	3.1551	2.7707		4.2846
H8	2.2353	3.2354	1.0777	3.1984	2.0501	2.7621	4.2846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.047	C1	C2	H7	128.993
C1	C3	O5	110.336	C1	C3	H8	133.539
C2	C1	C3	102.756	C2	C1	H6	128.914
C2	N4	O5	105.656	C3	C1	H6	128.330
C3	O5	N4	109.205	N4	C2	H7	118.960
O5	C3	H8	116.125

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.173
2	C	-0.027
3	C	0.038
4	N	-0.129
5	O	-0.098
6	H	0.132
7	H	0.118
8	H	0.138

	x	y	z	Total
	2.502	1.527	0.000	2.931
CHELPG
AIM
ESP

	x	y	z
x	6.682	-0.155	0.000
y	-0.155	7.290	0.000
z	0.000	0.000	3.983

<r²>	76.041
(<r²>)^1/2	8.720

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)