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	hartrees
Energy at 0K	-246.123388
Energy at 298.15K
HF Energy	-246.123388
Nuclear repulsion energy	162.422900

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'	3278	3278	0.08	119.40	0.11	0.19
2	A'	3254	3254	0.17	56.72	0.63	0.77
3	A'	3231	3231	0.71	87.48	0.36	0.53
4	A'	1598	1598	10.93	3.08	0.02	0.04
5	A'	1461	1461	30.98	39.75	0.19	0.32
6	A'	1404	1404	6.93	3.17	0.10	0.17
7	A'	1253	1253	5.69	16.09	0.09	0.16
8	A'	1154	1154	21.71	4.69	0.26	0.42
9	A'	1122	1122	10.53	12.47	0.08	0.15
10	A'	1045	1045	6.31	2.23	0.52	0.69
11	A'	937	937	11.10	2.75	0.70	0.82
12	A'	921	921	1.33	0.66	0.57	0.73
13	A'	878	878	24.01	5.88	0.15	0.26
14	A"	923	923	5.34	0.28	0.75	0.86
15	A"	885	885	0.15	0.75	0.75	0.86
16	A"	784	784	61.95	0.19	0.75	0.86
17	A"	650	650	2.46	0.15	0.75	0.86
18	A"	610	610	12.72	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.366
C2	0.614	-0.960
C3	0.000	1.124
N4	-0.690	-0.990
O5	-1.090	0.346
H6	2.146	0.692
H7	1.158	-1.892
H8	-0.177	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4204	1.3539	2.2633	2.2118	1.0744	2.2583	2.2354
C2	1.4204		2.1727	1.3046	2.1468	2.2532	1.0785	3.2439
C3	1.3539	2.1727		2.2234	1.3390	2.1888	3.2302	1.0765
N4	2.2633	1.3046	2.2234		1.3941	3.2972	2.0562	3.2169
O5	2.2118	2.1468	1.3390	1.3941		3.2540	3.1713	2.0542
H6	1.0744	2.2532	2.1888	3.2972	3.2540		2.7666	2.7610
H7	2.2583	1.0785	3.2302	2.0562	3.1713	2.7666		4.2903
H8	2.2354	3.2439	1.0765	3.2169	2.0542	2.7610	4.2903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.247	C1	C2	H7	128.789
C1	C3	O5	110.443	C1	C3	H8	133.461
C2	C1	C3	103.078	C2	C1	H6	128.616
C2	N4	O5	105.361	C3	C1	H6	128.305
C3	O5	N4	108.870	N4	C2	H7	118.963
O5	C3	H8	116.095

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.125
2	C	0.279
3	C	0.243
4	N	-0.506
5	O	-0.433
6	H	0.170
7	H	0.185
8	H	0.189

	x	y	z	Total
	2.632	1.517	0.000	3.038
CHELPG
AIM
ESP

	x	y	z
x	7.073	-0.088	0.000
y	-0.088	7.720	0.000
z	0.000	0.000	4.485

<r²>	76.825
(<r²>)^1/2	8.765

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)