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	hartrees
Energy at 0K	-244.623005
Energy at 298.15K
HF Energy	-244.623005
Nuclear repulsion energy	164.086462

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'	3451	3142	0.20	107.45	0.11	0.19
2	A'	3426	3120	0.05	39.36	0.74	0.85
3	A'	3405	3101	3.08	84.73	0.38	0.56
4	A'	1774	1615	21.21	2.46	0.57	0.73
5	A'	1623	1478	52.58	62.10	0.11	0.19
6	A'	1520	1384	17.33	2.83	0.56	0.71
7	A'	1362	1241	9.77	13.86	0.16	0.27
8	A'	1256	1143	24.46	5.38	0.09	0.17
9	A'	1206	1098	13.27	14.94	0.20	0.34
10	A'	1101	1002	2.50	1.63	0.12	0.21
11	A'	1031	939	59.74	4.29	0.15	0.26
12	A'	1001	912	9.25	3.02	0.66	0.79
13	A'	991	902	0.28	1.75	0.47	0.64
14	A"	1026	934	6.90	0.79	0.75	0.86
15	A"	1012	922	0.17	1.49	0.75	0.86
16	A"	852	776	67.06	0.31	0.75	0.86
17	A"	695	633	2.62	0.24	0.75	0.86
18	A"	641	584	17.87	0.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.120	0.368
C2	0.596	-0.965
C3	0.000	1.112
N4	-0.688	-0.967
O5	-1.072	0.338
H6	2.143	0.693
H7	1.127	-1.902
H8	-0.173	2.173

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4318	1.3445	2.2469	2.1919	1.0735	2.2696	2.2203
C2	1.4318		2.1606	1.2839	2.1165	2.2673	1.0770	3.2308
C3	1.3445	2.1606		2.1897	1.3222	2.1834	3.2176	1.0751
N4	2.2469	1.2839	2.1897		1.3602	3.2813	2.0416	3.1820
O5	2.1919	2.1165	1.3222	1.3602		3.2343	3.1388	2.0436
H6	1.0735	2.2673	2.1834	3.2813	3.2343		2.7864	2.7483
H7	2.2696	1.0770	3.2176	2.0416	3.1388	2.7864		4.2772
H8	2.2203	3.2308	1.0751	3.1820	2.0436	2.7483	4.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.545	C1	C2	H7	129.003
C1	C3	O5	110.560	C1	C3	H8	132.856
C2	C1	C3	102.154	C2	C1	H6	129.083
C2	N4	O5	106.314	C3	C1	H6	128.763
C3	O5	N4	109.427	N4	C2	H7	119.453
O5	C3	H8	116.584

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/aug-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	0.477
2	C	0.491
3	C	0.685
4	N	-0.180
5	O	-0.786
6	H	-0.298
7	H	-0.162
8	H	-0.226

	x	y	z	Total
	2.818	1.527	0.000	3.205
CHELPG
AIM
ESP

	x	y	z
x	6.723	-0.207	0.000
y	-0.207	7.108	0.000
z	0.000	0.000	4.364

<r²>	75.767
(<r²>)^1/2	8.704

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)