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	hartrees
Energy at 0K	-245.847870
Energy at 298.15K
HF Energy	-245.581977
Nuclear repulsion energy	161.194603

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'	3313	3313	0.10	134.82	0.09	0.17
2	A'	3290	3290	0.34	49.40	0.71	0.83
3	A'	3270	3270	0.51	92.73	0.38	0.55
4	A'	1583	1583	9.68	5.44	0.01	0.01
5	A'	1461	1461	31.89	35.33	0.23	0.38
6	A'	1392	1392	4.00	6.25	0.02	0.03
7	A'	1235	1235	5.06	18.01	0.07	0.13
8	A'	1145	1145	21.78	4.13	0.30	0.46
9	A'	1117	1117	6.39	14.08	0.05	0.10
10	A'	1042	1042	7.99	2.65	0.68	0.81
11	A'	926	926	10.18	2.78	0.65	0.79
12	A'	908	908	1.09	0.66	0.48	0.65
13	A'	861	861	22.49	7.69	0.12	0.21
14	A"	907	907	6.71	0.15	0.75	0.86
15	A"	869	869	0.05	0.72	0.75	0.86
16	A"	775	775	63.82	0.11	0.75	0.86
17	A"	641	641	2.15	0.15	0.75	0.86
18	A"	605	605	12.92	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.366
C2	0.622	-0.966
C3	0.000	1.132
N4	-0.697	-0.997
O5	-1.098	0.348
H6	2.162	0.696
H7	1.164	-1.905
H8	-0.181	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4262	1.3665	2.2808	2.2293	1.0822	2.2720	2.2555
C2	1.4262		2.1881	1.3192	2.1639	2.2663	1.0852	3.2663
C3	1.3665	2.1881		2.2404	1.3490	2.2056	3.2533	1.0834
N4	2.2808	1.3192	2.2404		1.4033	3.3231	2.0714	3.2386
O5	2.2293	2.1639	1.3490	1.4033		3.2784	3.1930	2.0666
H6	1.0822	2.2663	2.2056	3.3231	3.2784		2.7868	2.7845
H7	2.2720	1.0852	3.2533	2.0714	3.1930	2.7868		4.3208
H8	2.2555	3.2663	1.0834	3.2386	2.0666	2.7845	4.3208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.301	C1	C2	H7	129.053
C1	C3	O5	110.361	C1	C3	H8	133.727
C2	C1	C3	103.150	C2	C1	H6	128.716
C2	N4	O5	105.230	C3	C1	H6	128.134
C3	O5	N4	108.957	N4	C2	H7	118.646
O5	C3	H8	115.911

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/daug-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	3.638
2	C	-0.845
3	C	-0.375
4	N	0.485
5	O	-0.361
6	H	-1.053
7	H	-0.810
8	H	-0.680

	x	y	z	Total
	2.633	1.507	0.000	3.034
CHELPG
AIM
ESP

	x	y	z
x	7.256	-0.086	0.002
y	-0.086	7.948	0.001
z	0.002	0.001	4.603

<r²>	77.877
(<r²>)^1/2	8.825

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)