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	hartrees
Energy at 0K	-244.640758
Energy at 298.15K
HF Energy	-244.640758
Nuclear repulsion energy	164.679670

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'	3458	3127	1.47	106.01	0.13	0.23
2	A'	3435	3107	1.24	38.15	0.74	0.85
3	A'	3416	3089	6.06	85.43	0.43	0.61
4	A'	1788	1617	19.45	1.91	0.75	0.86
5	A'	1627	1472	51.71	40.00	0.21	0.35
6	A'	1537	1390	18.31	2.58	0.75	0.86
7	A'	1380	1248	10.83	10.49	0.32	0.49
8	A'	1271	1149	24.93	3.99	0.24	0.39
9	A'	1219	1103	14.47	12.64	0.33	0.50
10	A'	1110	1003	2.54	1.62	0.17	0.29
11	A'	1048	948	65.40	4.34	0.19	0.32
12	A'	1013	916	7.05	4.43	0.75	0.86
13	A'	1000	904	0.35	1.80	0.53	0.70
14	A"	1038	939	3.49	2.52	0.75	0.86
15	A"	1022	925	0.33	0.64	0.75	0.86
16	A"	870	787	64.09	0.41	0.75	0.86
17	A"	704	637	3.32	0.24	0.75	0.86
18	A"	648	586	21.29	1.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.116	0.369
C2	0.594	-0.961
C3	0.000	1.108
N4	-0.685	-0.964
O5	-1.068	0.336
H6	2.135	0.691
H7	1.122	-1.893
H8	-0.178	2.163

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4290	1.3391	2.2409	2.1845	1.0678	2.2619	2.2121
C2	1.4290		2.1529	1.2786	2.1081	2.2589	1.0711	3.2176
C3	1.3391	2.1529		2.1826	1.3177	2.1751	3.2041	1.0692
N4	2.2409	1.2786	2.1826		1.3555	3.2693	2.0316	3.1674
O5	2.1845	2.1081	1.3177	1.3555		3.2220	3.1248	2.0314
H6	1.0678	2.2589	2.1751	3.2693	3.2220		2.7751	2.7415
H7	2.2619	1.0711	3.2041	2.0316	3.1248	2.7751		4.2588
H8	2.2121	3.2176	1.0692	3.1674	2.0314	2.7415	4.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.589	C1	C2	H7	129.005
C1	C3	O5	110.618	C1	C3	H8	133.115
C2	C1	C3	102.060	C2	C1	H6	128.994
C2	N4	O5	106.276	C3	C1	H6	128.945
C3	O5	N4	109.457	N4	C2	H7	119.406
O5	C3	H8	116.267

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/6-311G*

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	-0.520
2	C	0.046
3	C	0.153
4	N	-0.146
5	O	-0.276
6	H	0.234
7	H	0.250
8	H	0.260

	x	y	z	Total
	2.838	1.555	0.000	3.236
CHELPG
AIM
ESP	2.777	1.543	0.000	3.177

	x	y	z
x	5.913	-0.350	0.000
y	-0.350	6.185	0.000
z	0.000	0.000	2.864

<r²>	75.185
(<r²>)^1/2	8.671

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)