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	hartrees
Energy at 0K	-244.604735
Energy at 298.15K
HF Energy	-244.604735
Nuclear repulsion energy	159.363003

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'	3355	3186	1.30	95.14	0.10	0.18
2	A'	3326	3158	0.88	53.93	0.64	0.78
3	A'	3304	3138	0.91	73.56	0.39	0.56
4	A'	1581	1502	10.08	4.01	0.12	0.22
5	A'	1428	1356	27.07	22.45	0.46	0.63
6	A'	1388	1318	3.88	6.06	0.17	0.29
7	A'	1240	1178	7.05	8.43	0.29	0.45
8	A'	1161	1102	17.54	8.25	0.58	0.73
9	A'	1093	1038	3.16	7.34	0.14	0.24
10	A'	1047	994	14.35	2.41	0.70	0.83
11	A'	952	904	3.25	5.22	0.64	0.78
12	A'	914	868	0.67	1.78	0.45	0.62
13	A'	835	793	16.89	7.12	0.15	0.27
14	A"	966	917	1.58	1.65	0.75	0.86
15	A"	921	875	4.76	1.41	0.75	0.86
16	A"	818	777	84.76	1.13	0.75	0.86
17	A"	646	613	10.99	0.12	0.75	0.86
18	A"	594	564	8.86	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.384
C2	0.638	-0.959
C3	0.000	1.146
N4	-0.682	-1.045
O5	-1.124	0.355
H6	2.147	0.709
H7	1.218	-1.866
H8	-0.165	2.208

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4276	1.3578	2.3025	2.2479	1.0737	2.2519	2.2339
C2	1.4276		2.1992	1.3224	2.1976	2.2491	1.0770	3.2673
C3	1.3578	2.1992		2.2949	1.3747	2.1909	3.2491	1.0751
N4	2.3025	1.3224	2.2949		1.4682	3.3284	2.0694	3.2944
O5	2.2479	2.1976	1.3747	1.4682		3.2901	3.2275	2.0871
H6	1.0737	2.2491	2.1909	3.3284	3.2901		2.7377	2.7556
H7	2.2519	1.0770	3.2491	2.0694	3.2275	2.7377		4.3029
H8	2.2339	3.2673	1.0751	3.2944	2.0871	2.7556	4.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.649	C1	C2	H7	127.522
C1	C3	O5	110.703	C1	C3	H8	132.989
C2	C1	C3	104.258	C2	C1	H6	127.531
C2	N4	O5	103.783	C3	C1	H6	128.211
C3	O5	N4	107.608	N4	C2	H7	118.830
O5	C3	H8	116.308

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/3-21G*

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	-0.390
2	C	0.046
3	C	0.143
4	N	-0.221
5	O	-0.367
6	H	0.240
7	H	0.273
8	H	0.277

	x	y	z	Total
	2.928	1.507	0.000	3.293
CHELPG
AIM
ESP

	x	y	z
x	5.528	-0.301	0.000
y	-0.301	6.236	0.000
z	0.000	0.000	1.765

<r²>	78.641
(<r²>)^1/2	8.868

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)