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	hartrees
Energy at 0K	-244.677286
Energy at 298.15K
HF Energy	-244.677286
Nuclear repulsion energy	164.828822

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'	3435	3126	0.42	103.78	0.13	0.23
2	A'	3409	3103	0.36	43.16	0.67	0.80
3	A'	3390	3085	4.04	85.92	0.38	0.55
4	A'	1778	1618	19.36	1.76	0.74	0.85
5	A'	1619	1473	49.04	43.14	0.16	0.28
6	A'	1531	1394	19.63	2.21	0.75	0.86
7	A'	1376	1252	10.31	11.39	0.24	0.39
8	A'	1267	1153	25.75	3.76	0.19	0.33
9	A'	1215	1106	12.95	13.32	0.28	0.44
10	A'	1104	1004	3.15	1.57	0.13	0.23
11	A'	1038	945	57.95	4.20	0.16	0.27
12	A'	1007	917	8.80	3.63	0.75	0.85
13	A'	997	907	0.83	1.79	0.60	0.75
14	A"	1050	955	4.22	1.68	0.75	0.86
15	A"	1031	939	0.06	0.63	0.75	0.86
16	A"	870	792	63.44	0.11	0.75	0.86
17	A"	704	641	3.20	0.20	0.75	0.86
18	A"	648	589	18.54	1.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.114	0.368
C2	0.594	-0.960
C3	0.000	1.107
N4	-0.684	-0.964
O5	-1.068	0.337
H6	2.130	0.691
H7	1.124	-1.889
H8	-0.171	2.161

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4269	1.3367	2.2375	2.1826	1.0656	2.2573	2.2057
C2	1.4269		2.1504	1.2771	2.1080	2.2554	1.0695	3.2133
C3	1.3367	2.1504		2.1804	1.3165	2.1701	3.1995	1.0679
N4	2.2375	1.2771	2.1804		1.3565	3.2640	2.0302	3.1664
O5	2.1826	2.1080	1.3165	1.3565		3.2175	3.1240	2.0325
H6	1.0656	2.2554	2.1701	3.2640	3.2175		2.7693	2.7302
H7	2.2573	1.0695	3.1995	2.0302	3.1240	2.7693		4.2517
H8	2.2057	3.2133	1.0679	3.1664	2.0325	2.7302	4.2517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.569	C1	C2	H7	128.883
C1	C3	O5	110.694	C1	C3	H8	132.742
C2	C1	C3	102.126	C2	C1	H6	129.035
C2	N4	O5	106.306	C3	C1	H6	128.839
C3	O5	N4	109.305	N4	C2	H7	119.548
O5	C3	H8	116.564

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/cc-pVTZ

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	-0.294
2	C	-0.076
3	C	0.043
4	N	-0.070
5	O	-0.164
6	H	0.189
7	H	0.181
8	H	0.191

	x	y	z	Total
	2.725	1.523	0.000	3.122
CHELPG
AIM	-3.388	0.116	0.000	3.390
ESP	2.670	1.511	0.000	3.068

	x	y	z
x	6.253	-0.307	0.000
y	-0.307	6.571	0.000
z	0.000	0.000	3.530

<r²>	75.031
(<r²>)^1/2	8.662

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)