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	hartrees
Energy at 0K	-245.976672
Energy at 298.15K
HF Energy	-245.976672
Nuclear repulsion energy	162.606312

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'	3326	3326	1.27	114.86	0.11	0.20
2	A'	3293	3293	1.31	59.83	0.49	0.66
3	A'	3277	3277	0.22	95.82	0.34	0.50
4	A'	1637	1637	11.38	2.73	0.05	0.10
5	A'	1504	1504	34.53	45.08	0.15	0.26
6	A'	1417	1417	8.83	3.36	0.14	0.25
7	A'	1262	1262	9.40	15.52	0.11	0.20
8	A'	1179	1179	15.79	1.92	0.27	0.42
9	A'	1138	1138	10.17	13.48	0.10	0.19
10	A'	1042	1042	3.51	2.76	0.53	0.69
11	A'	971	971	42.33	4.50	0.12	0.21
12	A'	932	932	5.13	2.14	0.66	0.80
13	A'	926	926	1.94	1.77	0.68	0.81
14	A"	917	917	8.46	0.33	0.75	0.86
15	A"	893	893	0.13	0.42	0.75	0.86
16	A"	782	782	62.09	0.02	0.75	0.86
17	A"	659	659	0.92	0.22	0.75	0.86
18	A"	615	615	15.29	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.366
C2	0.611	-0.964
C3	0.000	1.123
N4	-0.696	-0.977
O5	-1.084	0.339
H6	2.158	0.695
H7	1.145	-1.909
H8	-0.184	2.191

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4265	1.3583	2.2652	2.2120	1.0818	2.2744	2.2477
C2	1.4265		2.1740	1.3070	2.1377	2.2688	1.0854	3.2531
C3	1.3583	2.1740		2.2127	1.3377	2.2000	3.2403	1.0838
N4	2.2652	1.3070	2.2127		1.3727	3.3085	2.0631	3.2094
O5	2.2120	2.1377	1.3377	1.3727		3.2617	3.1655	2.0587
H6	1.0818	2.2688	2.2000	3.3085	3.2617		2.7942	2.7790
H7	2.2744	1.0854	3.2403	2.0631	3.1655	2.7942		4.3095
H8	2.2477	3.2531	1.0838	3.2094	2.0587	2.7790	4.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.860	C1	C2	H7	129.267
C1	C3	O5	110.268	C1	C3	H8	133.664
C2	C1	C3	102.620	C2	C1	H6	128.999
C2	N4	O5	105.808	C3	C1	H6	128.381
C3	O5	N4	109.444	N4	C2	H7	118.873
O5	C3	H8	116.068

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/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	0.969
2	C	0.369
3	C	0.476
4	N	-0.134
5	O	-0.467
6	H	-0.462
7	H	-0.341
8	H	-0.410

	x	y	z	Total
	2.578	1.512	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	6.990	-0.118	0.000
y	-0.118	7.600	0.000
z	0.000	0.000	4.403

<r²>	76.690
(<r²>)^1/2	8.757

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)