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	hartrees
Energy at 0K	-245.904045
Energy at 298.15K
HF Energy	-245.904045
Nuclear repulsion energy	160.698995

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'	3238	3210	0.45	129.28	0.11	0.20
2	A'	3212	3185	0.20	66.10	0.66	0.79
3	A'	3188	3160	2.30	97.63	0.38	0.56
4	A'	1555	1542	7.94	2.72	0.06	0.11
5	A'	1433	1421	26.22	25.72	0.35	0.51
6	A'	1357	1345	3.59	3.54	0.10	0.19
7	A'	1201	1191	5.18	13.45	0.20	0.34
8	A'	1106	1097	21.38	4.96	0.62	0.77
9	A'	1095	1086	5.98	8.50	0.13	0.23
10	A'	1014	1005	10.23	4.76	0.72	0.84
11	A'	913	905	6.79	4.49	0.70	0.82
12	A'	893	885	0.95	0.56	0.35	0.51
13	A'	815	808	19.97	4.93	0.14	0.25
14	A"	869	862	4.34	1.90	0.75	0.86
15	A"	824	817	0.40	0.27	0.75	0.86
16	A"	754	748	44.95	1.35	0.75	0.86
17	A"	630	625	2.44	0.39	0.75	0.86
18	A"	594	589	11.68	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.135	0.368
C2	0.623	-0.965
C3	0.000	1.135
N4	-0.700	-1.001
O5	-1.101	0.347
H6	2.173	0.699
H7	1.173	-1.910
H8	-0.188	2.210

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4283	1.3702	2.2898	2.2365	1.0888	2.2781	2.2673
C2	1.4283		2.1908	1.3235	2.1669	2.2738	1.0929	3.2765
C3	1.3702	2.1908		2.2481	1.3540	2.2161	3.2630	1.0905
N4	2.2898	1.3235	2.2481		1.4070	3.3379	2.0816	3.2513
O5	2.2365	2.1669	1.3540	1.4070		3.2926	3.2040	2.0742
H6	1.0888	2.2738	2.2161	3.3379	3.2926		2.7934	2.8023
H7	2.2781	1.0929	3.2630	2.0816	3.2040	2.7934		4.3380
H8	2.2673	3.2765	1.0905	3.2513	2.0742	2.8023	4.3380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.577	C1	C2	H7	128.774
C1	C3	O5	110.372	C1	C3	H8	133.946
C2	C1	C3	103.027	C2	C1	H6	128.696
C2	N4	O5	105.009	C3	C1	H6	128.277
C3	O5	N4	109.015	N4	C2	H7	118.650
O5	C3	H8	115.682

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/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	-0.125
2	C	0.148
3	C	0.214
4	N	-0.117
5	O	-0.138
6	H	-0.013
7	H	0.009
8	H	0.021

	x	y	z	Total
	2.321	1.408	0.000	2.715
CHELPG
AIM
ESP

	x	y	z
x	6.241	-0.260	0.000
y	-0.260	7.089	0.000
z	0.000	0.000	2.710

<r²>	77.663
(<r²>)^1/2	8.813

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)