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	hartrees
Energy at 0K	-246.016283
Energy at 298.15K
HF Energy	-246.016283
Nuclear repulsion energy	163.121493

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'	3328	3149	1.43	104.23	0.11	0.20
2	A'	3299	3121	1.20	54.46	0.53	0.69
3	A'	3283	3106	0.18	84.64	0.34	0.51
4	A'	1641	1553	11.92	1.90	0.13	0.23
5	A'	1499	1418	34.31	43.09	0.19	0.32
6	A'	1424	1348	10.00	2.20	0.44	0.61
7	A'	1275	1206	9.43	12.78	0.19	0.31
8	A'	1187	1123	21.19	2.30	0.33	0.49
9	A'	1145	1083	12.14	11.87	0.17	0.29
10	A'	1050	993	3.13	2.62	0.48	0.64
11	A'	967	915	45.28	5.23	0.15	0.27
12	A'	940	889	4.19	4.41	0.71	0.83
13	A'	934	884	1.64	1.68	0.70	0.82
14	A"	922	873	8.13	1.61	0.75	0.86
15	A"	904	855	0.33	0.11	0.75	0.86
16	A"	795	752	65.49	0.25	0.75	0.86
17	A"	656	621	0.94	0.27	0.75	0.86
18	A"	612	579	14.41	0.57	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.368
C2	0.609	-0.959
C3	0.000	1.119
N4	-0.691	-0.979
O5	-1.083	0.338
H6	2.146	0.695
H7	1.145	-1.895
H8	-0.185	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4225	1.3507	2.2585	2.2054	1.0748	2.2629	2.2346
C2	1.4225		2.1653	1.2998	2.1316	2.2578	1.0785	3.2377
C3	1.3507	2.1653		2.2087	1.3351	2.1879	3.2240	1.0769
N4	2.2585	1.2998	2.2087		1.3740	3.2939	2.0510	3.1991
O5	2.2054	2.1316	1.3351	1.3740		3.2488	3.1538	2.0493
H6	1.0748	2.2578	2.1879	3.2939	3.2488		2.7769	2.7641
H7	2.2629	1.0785	3.2240	2.0510	3.1538	2.7769		4.2863
H8	2.2346	3.2377	1.0769	3.1991	2.0493	2.7641	4.2863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.043	C1	C2	H7	129.076
C1	C3	O5	110.396	C1	C3	H8	133.677
C2	C1	C3	102.637	C2	C1	H6	128.875
C2	N4	O5	105.699	C3	C1	H6	128.489
C3	O5	N4	109.225	N4	C2	H7	118.882
O5	C3	H8	115.927

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.125
2	C	-0.155
3	C	-0.051
4	N	-0.055
5	O	-0.116
6	H	0.174
7	H	0.165
8	H	0.164

	x	y	z	Total
	2.682	1.568	0.000	3.107
CHELPG
AIM
ESP

<r²>	76.291
(<r²>)^1/2	8.734

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)