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	hartrees
Energy at 0K	-245.936228
Energy at 298.15K
HF Energy	-245.936228
Nuclear repulsion energy	162.833806

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'	3339	3173	0.73	101.26	0.12	0.21
2	A'	3307	3143	0.21	63.25	0.52	0.69
3	A'	3291	3128	1.10	94.46	0.37	0.54
4	A'	1657	1575	9.57	1.03	0.18	0.30
5	A'	1514	1439	34.35	32.10	0.30	0.46
6	A'	1435	1364	9.19	1.84	0.44	0.61
7	A'	1279	1215	9.94	10.88	0.30	0.47
8	A'	1197	1137	12.60	2.96	0.53	0.69
9	A'	1152	1095	9.91	10.28	0.22	0.37
10	A'	1057	1004	2.01	4.94	0.60	0.75
11	A'	986	937	42.85	5.00	0.13	0.24
12	A'	938	891	3.88	1.66	0.74	0.85
13	A'	931	885	3.90	3.53	0.74	0.85
14	A"	929	883	4.77	2.40	0.75	0.86
15	A"	902	857	0.06	1.10	0.75	0.86
16	A"	799	760	52.97	1.64	0.75	0.86
17	A"	662	629	1.23	0.52	0.75	0.86
18	A"	618	587	15.29	1.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.367
C2	0.611	-0.960
C3	0.000	1.121
N4	-0.695	-0.979
O5	-1.083	0.337
H6	2.153	0.694
H7	1.148	-1.898
H8	-0.187	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4237	1.3554	2.2646	2.2098	1.0772	2.2654	2.2421
C2	1.4237		2.1689	1.3059	2.1336	2.2612	1.0811	3.2439
C3	1.3554	2.1689		2.2119	1.3373	2.1947	3.2301	1.0795
N4	2.2646	1.3059	2.2119		1.3720	3.3026	2.0596	3.2036
O5	2.2098	2.1336	1.3373	1.3720		3.2557	3.1584	2.0532
H6	1.0772	2.2612	2.1947	3.3026	3.2557		2.7800	2.7740
H7	2.2654	1.0811	3.2301	2.0596	3.1584	2.7800		4.2952
H8	2.2421	3.2439	1.0795	3.2036	2.0532	2.7740	4.2952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.055	C1	C2	H7	128.973
C1	C3	O5	110.307	C1	C3	H8	133.774
C2	C1	C3	102.570	C2	C1	H6	128.894
C2	N4	O5	105.619	C3	C1	H6	128.535
C3	O5	N4	109.449	N4	C2	H7	118.972
O5	C3	H8	115.919

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/6-31G**

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	-0.236
2	C	0.073
3	C	0.180
4	N	-0.154
5	O	-0.341
6	H	0.150
7	H	0.159
8	H	0.168

	x	y	z	Total
	2.554	1.525	0.000	2.974
CHELPG
AIM
ESP

	x	y	z
x	5.968	-0.264	0.000
y	-0.264	6.547	0.000
z	0.000	0.000	2.459

<r²>	76.122
(<r²>)^1/2	8.725

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)