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	hartrees
Energy at 0K	-245.795870
Energy at 298.15K
HF Energy	-245.795870
Nuclear repulsion energy	160.577528

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'	3222	3222	0.02	145.89	0.10	0.17
2	A'	3197	3197	0.12	61.17	0.65	0.79
3	A'	3176	3176	0.62	101.27	0.37	0.54
4	A'	1543	1543	8.54	5.17	0.01	0.01
5	A'	1428	1428	26.85	31.23	0.23	0.38
6	A'	1349	1349	3.22	7.08	0.02	0.04
7	A'	1195	1195	4.37	19.45	0.08	0.14
8	A'	1104	1104	20.01	3.55	0.43	0.60
9	A'	1089	1089	5.38	13.84	0.05	0.09
10	A'	1010	1010	10.32	3.04	0.73	0.85
11	A'	895	895	8.41	2.11	0.72	0.84
12	A'	883	883	0.55	1.06	0.61	0.76
13	A'	836	836	20.12	6.18	0.11	0.20
14	A"	867	867	7.79	0.17	0.75	0.86
15	A"	826	826	0.09	0.45	0.75	0.86
16	A"	742	742	62.16	0.05	0.75	0.86
17	A"	628	628	1.43	0.20	0.75	0.86
18	A"	591	591	13.09	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.136	0.367
C2	0.624	-0.966
C3	0.000	1.136
N4	-0.700	-1.001
O5	-1.103	0.349
H6	2.174	0.699
H7	1.172	-1.913
H8	-0.185	2.212

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4277	1.3716	2.2894	2.2384	1.0905	2.2801	2.2691
C2	1.4277		2.1927	1.3250	2.1705	2.2751	1.0940	3.2795
C3	1.3716	2.1927		2.2485	1.3547	2.2177	3.2664	1.0919
N4	2.2894	1.3250	2.2485		1.4083	3.3397	2.0829	3.2539
O5	2.2384	2.1705	1.3547	1.4083		3.2956	3.2079	2.0769
H6	1.0905	2.2751	2.2177	3.3397	3.2956		2.7978	2.8026
H7	2.2801	1.0940	3.2664	2.0829	3.2079	2.7978		4.3425
H8	2.2691	3.2795	1.0919	3.2539	2.0769	2.8026	4.3425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.494	C1	C2	H7	128.945
C1	C3	O5	110.378	C1	C3	H8	133.855
C2	C1	C3	103.110	C2	C1	H6	128.740
C2	N4	O5	105.098	C3	C1	H6	128.150
C3	O5	N4	108.921	N4	C2	H7	118.560
O5	C3	H8	115.767

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	3.712
2	C	-0.772
3	C	-0.482
4	N	0.393
5	O	-0.147
6	H	-1.112
7	H	-0.857
8	H	-0.736

	x	y	z	Total
	2.502	1.493	0.000	2.913
CHELPG
AIM
ESP

	x	y	z
x	7.482	-0.043	0.000
y	-0.043	8.267	0.000
z	0.000	0.000	4.685

<r²>	78.222
(<r²>)^1/2	8.844

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)