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	hartrees
Energy at 0K	-246.130092
Energy at 298.15K
HF Energy	-246.130092
Nuclear repulsion energy	162.290488

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'	3279	3279	0.05	122.23	0.10	0.18
2	A'	3255	3255	0.14	57.34	0.63	0.77
3	A'	3233	3233	0.78	89.17	0.35	0.52
4	A'	1597	1597	11.04	3.52	0.02	0.03
5	A'	1460	1460	30.92	41.63	0.19	0.32
6	A'	1401	1401	6.72	3.57	0.08	0.14
7	A'	1250	1250	5.77	16.76	0.09	0.16
8	A'	1150	1150	22.19	4.94	0.26	0.41
9	A'	1119	1119	10.51	12.40	0.08	0.14
10	A'	1042	1042	6.55	2.24	0.53	0.70
11	A'	935	935	10.69	2.50	0.71	0.83
12	A'	919	919	1.47	0.61	0.58	0.73
13	A'	867	867	23.88	6.35	0.13	0.23
14	A"	923	923	5.33	0.32	0.75	0.86
15	A"	888	888	0.14	0.68	0.75	0.86
16	A"	787	787	62.15	0.15	0.75	0.86
17	A"	649	649	2.72	0.14	0.75	0.86
18	A"	609	609	12.32	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.616	-0.960
C3	0.000	1.125
N4	-0.689	-0.993
O5	-1.091	0.346
H6	2.145	0.694
H7	1.160	-1.891
H8	-0.176	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4206	1.3537	2.2643	2.2134	1.0743	2.2581	2.2350
C2	1.4206		2.1739	1.3047	2.1493	2.2529	1.0783	3.2448
C3	1.3537	2.1739		2.2266	1.3410	2.1881	3.2310	1.0763
N4	2.2643	1.3047	2.2266		1.3977	3.2978	2.0557	3.2203
O5	2.2134	2.1493	1.3410	1.3977		3.2554	3.1737	2.0558
H6	1.0743	2.2529	2.1881	3.2978	3.2554		2.7658	2.7600
H7	2.2581	1.0783	3.2310	2.0557	3.1737	2.7658		4.2908
H8	2.2350	3.2448	1.0763	3.2203	2.0558	2.7600	4.2908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.305	C1	C2	H7	128.770
C1	C3	O5	110.450	C1	C3	H8	133.461
C2	C1	C3	103.157	C2	C1	H6	128.582
C2	N4	O5	105.318	C3	C1	H6	128.261
C3	O5	N4	108.770	N4	C2	H7	118.925
O5	C3	H8	116.089

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/daug-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	-0.163
2	C	-0.207
3	C	-0.989
4	N	-0.677
5	O	-0.771
6	H	0.590
7	H	1.120
8	H	1.098

	x	y	z	Total
	2.622	1.506	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	7.158	-0.086	0.000
y	-0.086	7.836	0.000
z	0.000	0.000	4.538

<r²>	76.910
(<r²>)^1/2	8.770

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)