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	hartrees
Energy at 0K	-243.659208
Energy at 298.15K
HF Energy	-243.208592
Nuclear repulsion energy	159.168747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3191	0.83
2	A'	3362	3165	0.33
3	A'	3342	3146	1.51
4	A'	1631	1535	10.78
5	A'	1464	1378	22.12
6	A'	1428	1344	9.84
7	A'	1289	1213	6.84
8	A'	1201	1130	14.42
9	A'	1077	1013	6.60
10	A'	1058	996	13.83
11	A'	975	918	6.66
12	A'	934	879	0.29
13	A'	876	825	23.43
14	A"	967	911	2.41
15	A"	948	892	3.60
16	A"	831	782	72.60
17	A"	656	618	10.30
18	A"	597	562	11.92

Atom	x (Å)	y (Å)
C1	1.122	0.395
C2	0.638	-0.964
C3	0.000	1.150
N4	-0.674	-1.048
O5	-1.129	0.348
H6	2.143	0.722
H7	1.221	-1.867
H8	-0.174	2.209

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4419	1.3523	2.3036	2.2514	1.0722	2.2640	2.2291
C2	1.4419		2.2077	1.3152	2.2006	2.2592	1.0748	3.2745
C3	1.3523	2.2077		2.2985	1.3849	2.1855	3.2544	1.0729
N4	2.3036	1.3152	2.2985		1.4676	3.3267	2.0643	3.2943
O5	2.2514	2.2006	1.3849	1.4676		3.2934	3.2288	2.0916
H6	1.0722	2.2592	2.1855	3.3267	3.2934		2.7480	2.7532
H7	2.2640	1.0748	3.2544	2.0643	3.2288	2.7480		4.3075
H8	2.2291	3.2745	1.0729	3.2943	2.0916	2.7532	4.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.259	C1	C2	H7	127.601
C1	C3	O5	110.669	C1	C3	H8	133.268
C2	C1	C3	104.341	C2	C1	H6	127.338
C2	N4	O5	104.389	C3	C1	H6	128.321
C3	O5	N4	107.342	N4	C2	H7	119.139
O5	C3	H8	116.064

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)