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	hartrees
Energy at 0K	-246.031107
Energy at 298.15K
HF Energy	-246.031107
Nuclear repulsion energy	162.827426

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'	3287	3173	0.13	121.69	0.10	0.18
2	A'	3262	3148	0.15	54.77	0.61	0.76
3	A'	3242	3129	0.73	88.97	0.36	0.53
4	A'	1606	1550	10.57	3.12	0.02	0.04
5	A'	1473	1422	31.17	39.24	0.19	0.31
6	A'	1407	1358	6.46	3.76	0.07	0.12
7	A'	1252	1208	6.45	17.27	0.09	0.16
8	A'	1158	1118	20.67	2.12	0.41	0.58
9	A'	1131	1092	8.43	14.24	0.08	0.15
10	A'	1046	1009	6.05	2.45	0.58	0.74
11	A'	935	902	14.37	2.25	0.49	0.66
12	A'	922	890	1.00	1.37	0.62	0.77
13	A'	908	877	22.39	5.14	0.14	0.24
14	A"	922	889	5.65	0.30	0.75	0.86
15	A"	885	854	0.16	0.58	0.75	0.86
16	A"	787	759	63.38	0.10	0.75	0.86
17	A"	654	632	1.60	0.19	0.75	0.86
18	A"	613	592	13.27	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.364
C2	0.613	-0.958
C3	0.000	1.120
N4	-0.691	-0.983
O5	-1.086	0.342
H6	2.146	0.692
H7	1.153	-1.893
H8	-0.178	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4169	1.3531	2.2588	2.2083	1.0756	2.2571	2.2362
C2	1.4169		2.1670	1.3041	2.1395	2.2525	1.0795	3.2395
C3	1.3531	2.1670		2.2140	1.3362	2.1889	3.2262	1.0777
N4	2.2588	1.3041	2.2140		1.3828	3.2949	2.0563	3.2075
O5	2.2083	2.1395	1.3362	1.3828		3.2516	3.1637	2.0528
H6	1.0756	2.2525	2.1889	3.2949	3.2516		2.7687	2.7623
H7	2.2571	1.0795	3.2262	2.0563	3.1637	2.7687		4.2879
H8	2.2362	3.2395	1.0777	3.2075	2.0528	2.7623	4.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.155	C1	C2	H7	128.911
C1	C3	O5	110.399	C1	C3	H8	133.510
C2	C1	C3	102.920	C2	C1	H6	128.788
C2	N4	O5	105.510	C3	C1	H6	128.292
C3	O5	N4	109.016	N4	C2	H7	118.934
O5	C3	H8	116.091

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/aug-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	-0.234
2	C	-0.097
3	C	-0.366
4	N	-0.435
5	O	-0.274
6	H	0.346
7	H	0.523
8	H	0.537

	x	y	z	Total
	2.550	1.515	0.000	2.966
CHELPG
AIM
ESP

	x	y	z
x	7.046	-0.079	0.000
y	-0.079	7.715	0.000
z	0.000	0.000	4.456

<r²>	76.342
(<r²>)^1/2	8.737

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)