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	hartrees
Energy at 0K	-245.840455
Energy at 298.15K
HF Energy	-245.840455
Nuclear repulsion energy	161.057218

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'	3219	3183	0.13	129.69	0.11	0.20
2	A'	3194	3158	0.26	64.47	0.60	0.75
3	A'	3172	3136	0.45	94.20	0.36	0.53
4	A'	1546	1528	7.83	3.55	0.05	0.09
5	A'	1422	1406	26.90	30.25	0.28	0.44
6	A'	1355	1340	4.22	3.72	0.07	0.12
7	A'	1205	1192	4.81	14.49	0.13	0.24
8	A'	1113	1101	23.82	4.34	0.50	0.67
9	A'	1092	1080	7.76	10.41	0.07	0.12
10	A'	1016	1005	10.88	3.35	0.72	0.84
11	A'	904	893	6.00	4.03	0.68	0.81
12	A'	890	880	0.26	1.17	0.58	0.73
13	A'	816	807	22.16	6.20	0.15	0.26
14	A"	851	841	10.27	1.46	0.75	0.86
15	A"	817	808	0.28	0.00	0.75	0.86
16	A"	748	740	62.35	0.35	0.75	0.86
17	A"	622	615	1.27	0.25	0.75	0.86
18	A"	586	580	12.13	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.369
C2	0.623	-0.960
C3	0.000	1.131
N4	-0.694	-1.004
O5	-1.101	0.348
H6	2.163	0.698
H7	1.172	-1.900
H8	-0.184	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4228	1.3641	2.2834	2.2324	1.0841	2.2686	2.2559
C2	1.4228		2.1825	1.3178	2.1647	2.2640	1.0879	3.2632
C3	1.3641	2.1825		2.2450	1.3514	2.2064	3.2496	1.0858
N4	2.2834	1.3178	2.2450		1.4119	3.3263	2.0701	3.2453
O5	2.2324	2.1647	1.3514	1.4119		3.2837	3.1970	2.0676
H6	1.0841	2.2640	2.2064	3.3263	3.2837		2.7809	2.7877
H7	2.2686	1.0879	3.2496	2.0701	3.1970	2.7809		4.3195
H8	2.2559	3.2632	1.0858	3.2453	2.0676	2.7877	4.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.798	C1	C2	H7	128.768
C1	C3	O5	110.591	C1	C3	H8	133.777
C2	C1	C3	103.078	C2	C1	H6	128.637
C2	N4	O5	104.884	C3	C1	H6	128.285
C3	O5	N4	108.649	N4	C2	H7	118.434
O5	C3	H8	115.632

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/TZVP

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	-0.021
2	C	-0.222
3	C	-0.118
4	N	-0.011
5	O	-0.052
6	H	0.148
7	H	0.136
8	H	0.141

	x	y	z	Total
	2.571	1.535	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	6.823	-0.139	0.000
y	-0.139	7.487	0.000
z	0.000	0.000	3.831

<r²>	77.754
(<r²>)^1/2	8.818

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)