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	hartrees
Energy at 0K	-245.986816
Energy at 298.15K
HF Energy	-245.986816
Nuclear repulsion energy	162.636994

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'	3331	3171	0.30	125.52	0.11	0.20
2	A'	3309	3149	0.35	49.39	0.72	0.84
3	A'	3289	3130	0.62	91.83	0.40	0.57
4	A'	1630	1552	11.08	2.52	0.04	0.08
5	A'	1500	1428	34.74	40.04	0.22	0.37
6	A'	1424	1355	6.03	3.60	0.11	0.20
7	A'	1267	1206	8.16	14.80	0.12	0.22
8	A'	1179	1122	18.15	1.84	0.45	0.62
9	A'	1146	1091	9.67	14.09	0.10	0.19
10	A'	1059	1008	5.25	2.65	0.58	0.74
11	A'	952	906	35.72	4.97	0.17	0.29
12	A'	932	887	6.10	2.91	0.50	0.67
13	A'	927	882	2.15	2.33	0.69	0.82
14	A"	918	874	7.11	0.57	0.75	0.86
15	A"	881	838	0.02	0.63	0.75	0.86
16	A"	788	750	72.00	0.03	0.75	0.86
17	A"	655	623	1.15	0.37	0.75	0.86
18	A"	610	581	15.22	0.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.364
C2	0.613	-0.960
C3	0.000	1.123
N4	-0.695	-0.981
O5	-1.085	0.341
H6	2.153	0.691
H7	1.150	-1.898
H8	-0.184	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4200	1.3579	2.2648	2.2118	1.0777	2.2619	2.2442
C2	1.4200		2.1707	1.3082	2.1385	2.2578	1.0809	3.2450
C3	1.3579	2.1707		2.2162	1.3379	2.1962	3.2319	1.0790
N4	2.2648	1.3082	2.2162		1.3782	3.3032	2.0602	3.2083
O5	2.2118	2.1385	1.3379	1.3782		3.2575	3.1631	2.0537
H6	1.0777	2.2578	2.1962	3.3032	3.2575		2.7761	2.7748
H7	2.2619	1.0809	3.2319	2.0602	3.1631	2.7761		4.2959
H8	2.2442	3.2450	1.0790	3.2083	2.0537	2.7748	4.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.160	C1	C2	H7	128.987
C1	C3	O5	110.252	C1	C3	H8	133.796
C2	C1	C3	102.755	C2	C1	H6	128.850
C2	N4	O5	105.484	C3	C1	H6	128.395
C3	O5	N4	109.348	N4	C2	H7	118.852
O5	C3	H8	115.952

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/6-31+G**

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	0.010
2	C	-0.183
3	C	-0.129
4	N	-0.250
5	O	-0.008
6	H	0.184
7	H	0.187
8	H	0.189

	x	y	z	Total
	2.700	1.601	0.000	3.139
CHELPG
AIM
ESP

	x	y	z
x	6.758	-0.104	0.000
y	-0.104	7.263	0.000
z	0.000	0.000	3.980

<r²>	76.582
(<r²>)^1/2	8.751

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)