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	hartrees
Energy at 0K	-246.026977
Energy at 298.15K
HF Energy	-246.026977
Nuclear repulsion energy	163.244454

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	3171	0.74	101.79	0.14	0.24
2	A'	3288	3141	0.44	56.91	0.51	0.67
3	A'	3273	3126	0.48	87.15	0.35	0.52
4	A'	1639	1566	11.84	1.47	0.16	0.28
5	A'	1497	1430	32.87	36.15	0.20	0.34
6	A'	1424	1360	10.30	1.81	0.40	0.57
7	A'	1271	1214	9.24	12.45	0.19	0.32
8	A'	1185	1132	17.89	1.95	0.41	0.58
9	A'	1144	1093	10.31	11.35	0.17	0.29
10	A'	1047	1000	2.82	3.07	0.53	0.69
11	A'	972	928	40.66	4.45	0.14	0.25
12	A'	937	895	5.48	2.91	0.75	0.86
13	A'	931	889	2.71	2.08	0.73	0.85
14	A"	939	897	4.96	0.98	0.75	0.86
15	A"	911	871	0.27	0.14	0.75	0.86
16	A"	799	763	60.49	0.15	0.75	0.86
17	A"	664	635	1.46	0.25	0.75	0.86
18	A"	620	592	15.66	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.609	-0.959
C3	0.000	1.118
N4	-0.691	-0.977
O5	-1.082	0.338
H6	2.144	0.695
H7	1.144	-1.894
H8	-0.182	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4214	1.3501	2.2567	2.2041	1.0737	2.2613	2.2321
C2	1.4214		2.1640	1.3000	2.1308	2.2566	1.0776	3.2355
C3	1.3501	2.1640		2.2058	1.3337	2.1856	3.2220	1.0762
N4	2.2567	1.3000	2.2058		1.3718	3.2916	2.0513	3.1963
O5	2.2041	2.1308	1.3337	1.3718		3.2460	3.1523	2.0488
H6	1.0737	2.2566	2.1856	3.2916	3.2460		2.7759	2.7591
H7	2.2613	1.0776	3.2220	2.0513	3.1523	2.7759		4.2832
H8	2.2321	3.2355	1.0762	3.1963	2.0488	2.7591	4.2832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.958	C1	C2	H7	129.087
C1	C3	O5	110.419	C1	C3	H8	133.532
C2	C1	C3	102.640	C2	C1	H6	128.949
C2	N4	O5	105.757	C3	C1	H6	128.411
C3	O5	N4	109.225	N4	C2	H7	118.955
O5	C3	H8	116.048

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/cc-pVTZ

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	-0.223
2	C	-0.050
3	C	0.028
4	N	-0.091
5	O	-0.111
6	H	0.149
7	H	0.144
8	H	0.154

	x	y	z	Total
	2.527	1.503	0.000	2.941
CHELPG
AIM
ESP

<r²>	76.064
(<r²>)^1/2	8.721

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)