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	hartrees
Energy at 0K	-245.659239
Energy at 298.15K	-245.654749
HF Energy	-244.584959
Nuclear repulsion energy	164.514295

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'	3472	3472	0.63	105.94	0.10	0.19
2	A'	3449	3449	0.47	39.27	0.75	0.85
3	A'	3428	3428	4.62	87.13	0.42	0.59
4	A'	1797	1797	18.98	1.63	0.74	0.85
5	A'	1635	1635	50.09	37.14	0.24	0.39
6	A'	1536	1536	18.65	2.66	0.75	0.86
7	A'	1378	1378	10.45	10.84	0.37	0.54
8	A'	1276	1276	22.21	3.88	0.31	0.47
9	A'	1220	1220	13.93	11.67	0.35	0.51
10	A'	1113	1113	2.20	1.99	0.27	0.43
11	A'	1044	1044	63.65	4.80	0.17	0.29
12	A'	1010	1010	7.48	4.15	0.75	0.86
13	A'	999	999	0.55	1.80	0.54	0.71
14	A"	1036	1036	2.93	2.55	0.75	0.86
15	A"	1023	1023	0.03	0.79	0.75	0.86
16	A"	870	870	51.19	0.98	0.75	0.86
17	A"	705	705	3.04	0.33	0.75	0.86
18	A"	649	649	21.14	1.72	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.119	0.368
C2	0.594	-0.962
C3	0.000	1.109
N4	-0.687	-0.964
O5	-1.068	0.336
H6	2.140	0.689
H7	1.122	-1.897
H8	-0.182	2.166

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4302	1.3419	2.2444	2.1870	1.0703	2.2651	2.2185
C2	1.4302		2.1547	1.2812	2.1088	2.2620	1.0736	3.2222
C3	1.3419	2.1547		2.1841	1.3183	2.1807	3.2085	1.0718
N4	2.2444	1.2812	2.1841		1.3548	3.2751	2.0357	3.1699
O5	2.1870	2.1088	1.3183	1.3548		3.2272	3.1276	2.0324
H6	1.0703	2.2620	2.1807	3.2751	3.2272		2.7791	2.7514
H7	2.2651	1.0736	3.2085	2.0357	3.1276	2.7791		4.2663
H8	2.2185	3.2222	1.0718	3.1699	2.0324	2.7514	4.2663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.622	C1	C2	H7	128.996
C1	C3	O5	110.592	C1	C3	H8	133.286
C2	C1	C3	101.977	C2	C1	H6	128.981
C2	N4	O5	106.227	C3	C1	H6	129.042
C3	O5	N4	109.581	N4	C2	H7	119.382
O5	C3	H8	116.122

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)