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	hartrees
Energy at 0K	-43.395049
Energy at 298.15K
HF Energy	-43.395049
Nuclear repulsion energy	83.436874

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'	3469	3165	0.21	116.08	0.12	0.21
2	A'	3441	3140	0.10	27.81	0.67	0.81
3	A'	3428	3128	2.42	85.09	0.49	0.66
4	A'	1717	1567	15.43	2.32	0.63	0.77
5	A'	1566	1429	51.26	56.20	0.24	0.39
6	A'	1490	1360	8.48	3.74	0.28	0.43
7	A'	1350	1232	12.68	10.49	0.30	0.46
8	A'	1240	1132	22.55	12.00	0.30	0.46
9	A'	1153	1052	20.85	10.73	0.38	0.55
10	A'	1115	1018	4.91	2.84	0.08	0.15
11	A'	1010	922	17.31	6.59	0.61	0.76
12	A'	980	894	8.55	0.68	0.73	0.85
13	A'	952	869	44.07	11.70	0.25	0.40
14	A"	1038	947	2.05	4.39	0.75	0.86
15	A"	1020	930	2.29	0.90	0.75	0.86
16	A"	887	809	100.15	0.33	0.75	0.86
17	A"	681	621	6.69	0.04	0.75	0.86
18	A"	623	569	15.12	1.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.383
C2	0.621	-0.973
C3	0.000	1.145
N4	-0.687	-1.010
O5	-1.098	0.341
H6	2.141	0.700
H7	1.172	-1.889
H8	-0.177	2.197

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4466	1.3568	2.2841	2.2218	1.0660	2.2726	2.2314
C2	1.4466		2.2070	1.3082	2.1639	2.2606	1.0687	3.2691
C3	1.3568	2.2070		2.2615	1.3609	2.1866	3.2520	1.0672
N4	2.2841	1.3082	2.2615		1.4123	3.3046	2.0561	3.2475
O5	2.2218	2.1639	1.3609	1.4123		3.2591	3.1822	2.0723
H6	1.0660	2.2606	2.1866	3.3046	3.2591		2.7641	2.7592
H7	2.2726	1.0687	3.2520	2.0561	3.1822	2.7641		4.3027
H8	2.2314	3.2691	1.0672	3.2475	2.0723	2.7592	4.3027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.928	C1	C2	H7	128.632
C1	C3	O5	109.673	C1	C3	H8	133.664
C2	C1	C3	103.816	C2	C1	H6	127.597
C2	N4	O5	105.326	C3	C1	H6	128.587
C3	O5	N4	109.257	N4	C2	H7	119.439
O5	C3	H8	116.663

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/CEP-121G

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	-0.103
2	C	-0.302
3	C	-0.078
4	N	0.100
5	O	-0.299
6	H	0.233
7	H	0.219
8	H	0.229

	x	y	z	Total
	3.653	1.649	0.000	4.008
CHELPG
AIM
ESP

	x	y	z
x	6.190	-0.416	0.000
y	-0.416	6.468	0.000
z	0.000	0.000	3.068

<r²>	64.453
(<r²>)^1/2	8.028

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)