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	hartrees
Energy at 0K	-245.896643
Energy at 298.15K
HF Energy	-245.606780
Nuclear repulsion energy	162.013290

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'	3309	3309	0.03	116.24	0.13	0.22
2	A'	3286	3286	0.09	52.74	0.69	0.82
3	A'	3265	3265	0.94	88.48	0.39	0.56
4	A'	1592	1592	7.83	2.33	0.07	0.14
5	A'	1462	1462	31.35	29.16	0.32	0.49
6	A'	1403	1403	5.12	2.50	0.13	0.23
7	A'	1246	1246	5.97	11.06	0.19	0.32
8	A'	1157	1157	23.33	3.28	0.55	0.71
9	A'	1127	1127	7.65	10.41	0.14	0.25
10	A'	1051	1051	6.90	3.35	0.65	0.79
11	A'	937	937	10.41	4.70	0.58	0.74
12	A'	919	919	0.59	1.22	0.50	0.67
13	A'	884	884	23.19	5.77	0.19	0.32
14	A"	900	900	5.59	1.25	0.75	0.86
15	A"	871	871	0.83	0.08	0.75	0.86
16	A"	789	789	60.34	0.49	0.75	0.86
17	A"	645	645	2.24	0.25	0.75	0.86
18	A"	609	609	14.19	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.367
C2	0.618	-0.961
C3	0.000	1.126
N4	-0.694	-0.991
O5	-1.092	0.345
H6	2.152	0.693
H7	1.158	-1.895
H8	-0.183	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4216	1.3591	2.2718	2.2195	1.0757	2.2622	2.2433
C2	1.4216		2.1765	1.3125	2.1514	2.2558	1.0794	3.2488
C3	1.3591	2.1765		2.2286	1.3434	2.1950	3.2359	1.0773
N4	2.2718	1.3125	2.2286		1.3940	3.3073	2.0607	3.2203
O5	2.2195	2.1514	1.3434	1.3940		3.2630	3.1749	2.0558
H6	1.0757	2.2558	2.1950	3.3073	3.2630		2.7729	2.7720
H7	2.2622	1.0794	3.2359	2.0607	3.1749	2.7729		4.2977
H8	2.2433	3.2488	1.0773	3.2203	2.0558	2.7720	4.2977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.326	C1	C2	H7	129.008
C1	C3	O5	110.424	C1	C3	H8	133.743
C2	C1	C3	102.999	C2	C1	H6	128.661
C2	N4	O5	105.257	C3	C1	H6	128.340
C3	O5	N4	108.994	N4	C2	H7	118.666
O5	C3	H8	115.834

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-0.315
2	C	0.083
3	C	0.168
4	N	-0.126
5	O	-0.189
6	H	0.117
7	H	0.126
8	H	0.135

	x	y	z	Total
	2.556	1.500	0.000	2.964
CHELPG
AIM
ESP

	x	y	z
x	6.175	-0.240	0.001
y	-0.240	6.829	0.000
z	0.001	0.000	2.976

<r²>	76.972
(<r²>)^1/2	8.773

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)