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	hartrees
Energy at 0K	-245.759300
Energy at 298.15K
HF Energy	-245.759300
Nuclear repulsion energy	162.715676

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'	3333	3177	0.16	108.77	0.10	0.18
2	A'	3310	3155	0.01	48.74	0.69	0.82
3	A'	3289	3135	1.54	88.24	0.39	0.56
4	A'	1642	1565	8.60	1.18	0.13	0.23
5	A'	1507	1437	32.70	28.70	0.33	0.50
6	A'	1433	1365	6.17	1.95	0.23	0.37
7	A'	1273	1214	7.87	11.23	0.25	0.39
8	A'	1187	1132	14.81	2.53	0.68	0.81
9	A'	1154	1100	8.56	10.35	0.19	0.32
10	A'	1064	1014	4.46	4.53	0.65	0.79
11	A'	961	916	34.66	5.53	0.14	0.24
12	A'	935	891	4.21	2.37	0.73	0.84
13	A'	928	885	3.89	2.50	0.74	0.85
14	A"	913	870	5.31	2.29	0.75	0.86
15	A"	876	835	0.02	0.31	0.75	0.86
16	A"	791	754	54.07	1.26	0.75	0.86
17	A"	659	629	1.41	0.51	0.75	0.86
18	A"	617	588	15.24	1.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.364
C2	0.612	-0.958
C3	0.000	1.121
N4	-0.696	-0.980
O5	-1.085	0.340
H6	2.155	0.691
H7	1.151	-1.897
H8	-0.187	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4188	1.3573	2.2653	2.2116	1.0793	2.2615	2.2457
C2	1.4188		2.1672	1.3086	2.1361	2.2583	1.0827	3.2434
C3	1.3573	2.1672		2.2139	1.3370	2.1980	3.2301	1.0808
N4	2.2653	1.3086	2.2139		1.3761	3.3054	2.0620	3.2068
O5	2.2116	2.1361	1.3370	1.3761		3.2593	3.1624	2.0526
H6	1.0793	2.2583	2.1980	3.3054	3.2593		2.7759	2.7790
H7	2.2615	1.0827	3.2301	2.0620	3.1624	2.7759		4.2963
H8	2.2457	3.2434	1.0808	3.2068	2.0526	2.7790	4.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.260	C1	C2	H7	128.892
C1	C3	O5	110.344	C1	C3	H8	133.861
C2	C1	C3	102.622	C2	C1	H6	128.869
C2	N4	O5	105.407	C3	C1	H6	128.509
C3	O5	N4	109.367	N4	C2	H7	118.848
O5	C3	H8	115.795

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/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	-0.295
2	C	0.022
3	C	0.129
4	N	-0.151
5	O	-0.316
6	H	0.196
7	H	0.203
8	H	0.211

	x	y	z	Total
	2.530	1.534	0.000	2.959
CHELPG
AIM
ESP

	x	y	z
x	5.923	-0.230	0.000
y	-0.230	6.533	0.000
z	0.000	0.000	2.449

<r²>	76.112
(<r²>)^1/2	8.724

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)