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	hartrees
Energy at 0K	-245.945459
Energy at 298.15K
HF Energy	-245.945459
Nuclear repulsion energy	162.323534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3176	0.12
2	A'	3289	3152	0.00
3	A'	3267	3131	1.58
4	A'	1624	1556	8.41
5	A'	1491	1429	31.36
6	A'	1418	1359	5.59
7	A'	1259	1207	7.06
8	A'	1171	1123	16.79
9	A'	1142	1094	8.01
10	A'	1056	1012	5.17
11	A'	939	900	23.63
12	A'	924	885	4.91
13	A'	921	883	11.15
14	A"	908	871	5.16
15	A"	871	835	0.05
16	A"	786	754	52.01
17	A"	653	625	1.75
18	A"	612	586	14.18

Atom	x (Å)	y (Å)
C1	1.127	0.366
C2	0.615	-0.959
C3	0.000	1.124
N4	-0.696	-0.986
O5	-1.089	0.341
H6	2.156	0.692
H7	1.157	-1.896
H8	-0.184	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4203	1.3588	2.2698	2.2160	1.0787	2.2614	2.2456
C2	1.4203		2.1719	1.3111	2.1429	2.2582	1.0825	3.2474
C3	1.3588	2.1719		2.2220	1.3407	2.1985	3.2339	1.0804
N4	2.2698	1.3111	2.2220		1.3842	3.3087	2.0645	3.2160
O5	2.2160	2.1429	1.3407	1.3842		3.2630	3.1699	2.0572
H6	1.0787	2.2582	2.1985	3.3087	3.2630		2.7734	2.7771
H7	2.2614	1.0825	3.2339	2.0645	3.1699	2.7734		4.2989
H8	2.2456	3.2474	1.0804	3.2160	2.0572	2.7771	4.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.343	C1	C2	H7	128.761
C1	C3	O5	110.348	C1	C3	H8	133.716
C2	C1	C3	102.776	C2	C1	H6	128.763
C2	N4	O5	105.285	C3	C1	H6	128.460
C3	O5	N4	109.248	N4	C2	H7	118.896
O5	C3	H8	115.937

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-31G**

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	-0.242
2	C	0.080
3	C	0.179
4	N	-0.164
5	O	-0.320
6	H	0.146
7	H	0.157
8	H	0.165

	x	y	z	Total
	2.541	1.524	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	5.991	-0.235	0.000
y	-0.235	6.637	0.000
z	0.000	0.000	2.481

<r²>	76.344
(<r²>)^1/2	8.738

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)