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	hartrees
Energy at 0K	-245.978392
Energy at 298.15K
HF Energy	-245.978392
Nuclear repulsion energy	162.790227

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'	3320	3181	0.14	126.02	0.10	0.18
2	A'	3294	3156	0.17	51.79	0.64	0.78
3	A'	3273	3135	0.85	93.42	0.36	0.53
4	A'	1627	1558	10.90	3.10	0.03	0.05
5	A'	1501	1437	32.79	39.62	0.18	0.31
6	A'	1415	1356	6.16	4.54	0.06	0.12
7	A'	1256	1203	7.51	17.44	0.09	0.17
8	A'	1169	1120	16.80	1.32	0.53	0.69
9	A'	1138	1090	8.60	14.33	0.09	0.16
10	A'	1046	1002	5.72	2.95	0.63	0.78
11	A'	945	905	34.44	4.71	0.13	0.23
12	A'	923	884	5.42	2.75	0.50	0.67
13	A'	917	878	2.06	1.18	0.70	0.82
14	A"	908	870	7.87	0.24	0.75	0.86
15	A"	876	839	0.18	0.51	0.75	0.86
16	A"	778	745	60.52	0.05	0.75	0.86
17	A"	654	626	1.14	0.21	0.75	0.86
18	A"	611	585	14.23	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.363
C2	0.611	-0.959
C3	0.000	1.121
N4	-0.695	-0.979
O5	-1.084	0.341
H6	2.155	0.692
H7	1.148	-1.902
H8	-0.182	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4185	1.3568	2.2618	2.2095	1.0810	2.2648	2.2452
C2	1.4185		2.1678	1.3068	2.1361	2.2603	1.0845	3.2455
C3	1.3568	2.1678		2.2118	1.3356	2.1974	3.2330	1.0826
N4	2.2618	1.3068	2.2118		1.3754	3.3040	2.0611	3.2080
O5	2.2095	2.1361	1.3356	1.3754		3.2581	3.1635	2.0556
H6	1.0810	2.2603	2.1974	3.3040	3.2581		2.7824	2.7754
H7	2.2648	1.0845	3.2330	2.0611	3.1635	2.7824		4.3004
H8	2.2452	3.2455	1.0826	3.2080	2.0556	2.7754	4.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.118	C1	C2	H7	129.110
C1	C3	O5	110.299	C1	C3	H8	133.661
C2	C1	C3	102.703	C2	C1	H6	128.965
C2	N4	O5	105.546	C3	C1	H6	128.331
C3	O5	N4	109.334	N4	C2	H7	118.772
O5	C3	H8	116.040

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/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	0.899
2	C	0.407
3	C	0.523
4	N	-0.187
5	O	-0.502
6	H	-0.444
7	H	-0.313
8	H	-0.384

	x	y	z	Total
	2.561	1.514	0.000	2.975
CHELPG
AIM
ESP

	x	y	z
x	7.029	-0.086	0.000
y	-0.086	7.688	0.000
z	0.000	0.000	4.426

<r²>	76.444
(<r²>)^1/2	8.743

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)