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	hartrees
Energy at 0K	-245.453627
Energy at 298.15K
HF Energy	-244.664852
Nuclear repulsion energy	162.608841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3170	0.09
2	A'	3320	3147	0.19
3	A'	3301	3129	1.40
4	A'	1649	1564	9.18
5	A'	1512	1433	28.86
6	A'	1436	1362	8.77
7	A'	1288	1221	6.67
8	A'	1205	1142	23.14
9	A'	1145	1086	10.35
10	A'	1063	1008	3.57
11	A'	979	928	40.16
12	A'	942	893	5.10
13	A'	934	885	1.80
14	A"	834	790	15.81
15	A"	823	781	17.93
16	A"	751	712	36.88
17	A"	616	584	0.07
18	A"	576	546	15.19

Atom	x (Å)	y (Å)
C1	1.124	0.373
C2	0.615	-0.959
C3	0.000	1.122
N4	-0.689	-0.984
O5	-1.090	0.336
H6	2.146	0.702
H7	1.155	-1.892
H8	-0.189	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4258	1.3505	2.2645	2.2145	1.0744	2.2650	2.2342
C2	1.4258		2.1702	1.3045	2.1417	2.2592	1.0775	3.2415
C3	1.3505	2.1702		2.2162	1.3442	2.1872	3.2275	1.0758
N4	2.2645	1.3045	2.2162		1.3800	3.2990	2.0550	3.2047
O5	2.2145	2.1417	1.3442	1.3800		3.2575	3.1629	2.0537
H6	1.0744	2.2592	2.1872	3.2990	3.2575		2.7769	2.7642
H7	2.2650	1.0775	3.2275	2.0550	3.1629	2.7769		4.2888
H8	2.2342	3.2415	1.0758	3.2047	2.0537	2.7642	4.2888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.995	C1	C2	H7	129.064
C1	C3	O5	110.528	C1	C3	H8	133.790
C2	C1	C3	102.798	C2	C1	H6	128.724
C2	N4	O5	105.807	C3	C1	H6	128.478
C3	O5	N4	108.872	N4	C2	H7	118.941
O5	C3	H8	115.682

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/TZVP

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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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)