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	hartrees
Energy at 0K	-244.608924
Energy at 298.15K
HF Energy	-244.608924
Nuclear repulsion energy	164.298131

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'	3458	3140	0.30	109.20	0.11	0.19
2	A'	3434	3118	0.13	39.63	0.75	0.86
3	A'	3414	3099	3.12	88.43	0.41	0.58
4	A'	1790	1626	18.77	1.83	0.75	0.86
5	A'	1634	1484	51.87	38.27	0.23	0.37
6	A'	1526	1385	17.60	2.35	0.71	0.83
7	A'	1364	1239	12.95	11.36	0.33	0.50
8	A'	1263	1147	25.50	2.24	0.32	0.49
9	A'	1214	1102	13.26	13.29	0.32	0.48
10	A'	1101	1000	1.41	2.07	0.33	0.50
11	A'	1036	941	62.46	4.13	0.16	0.27
12	A'	1008	915	7.69	4.50	0.75	0.86
13	A'	995	903	0.65	1.46	0.49	0.66
14	A"	1036	941	3.21	2.38	0.75	0.86
15	A"	1019	925	0.12	0.68	0.75	0.86
16	A"	864	784	54.16	0.74	0.75	0.86
17	A"	703	639	3.37	0.26	0.75	0.86
18	A"	648	588	20.84	1.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.120	0.368
C2	0.594	-0.963
C3	0.000	1.110
N4	-0.689	-0.964
O5	-1.069	0.337
H6	2.145	0.692
H7	1.124	-1.902
H8	-0.177	2.172

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4310	1.3437	2.2460	2.1895	1.0749	2.2702	2.2221
C2	1.4310		2.1569	1.2827	2.1115	2.2682	1.0784	3.2288
C3	1.3437	2.1569		2.1856	1.3195	2.1850	3.2155	1.0766
N4	2.2460	1.2827	2.1856		1.3559	3.2819	2.0410	3.1778
O5	2.1895	2.1115	1.3195	1.3559		3.2336	3.1348	2.0406
H6	1.0749	2.2682	2.1850	3.2819	3.2336		2.7882	2.7530
H7	2.2702	1.0784	3.2155	2.0410	3.1348	2.7882		4.2772
H8	2.2221	3.2288	1.0766	3.1778	2.0406	2.7530	4.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.598	C1	C2	H7	129.016
C1	C3	O5	110.592	C1	C3	H8	132.996
C2	C1	C3	101.988	C2	C1	H6	129.131
C2	N4	O5	106.270	C3	C1	H6	128.880
C3	O5	N4	109.552	N4	C2	H7	119.386
O5	C3	H8	116.412

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/cc-pVDZ

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	-0.265
2	C	0.176
3	C	0.304
4	N	-0.116
5	O	-0.257
6	H	0.039
7	H	0.053
8	H	0.066

	x	y	z	Total
	2.742	1.504	0.000	3.128
CHELPG
AIM
ESP

	x	y	z
x	5.859	-0.388	0.000
y	-0.388	6.208	0.000
z	0.000	0.000	2.629

<r²>	75.423
(<r²>)^1/2	8.685

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)