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	hartrees
Energy at 0K	-246.028329
Energy at 298.15K
HF Energy	-246.028329
Nuclear repulsion energy	163.511609

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'	3310	3168	0.09	115.37	0.13	0.23
2	A'	3282	3141	0.02	55.63	0.59	0.74
3	A'	3263	3123	1.32	90.97	0.37	0.54
4	A'	1629	1559	10.23	1.61	0.10	0.19
5	A'	1494	1430	31.33	32.11	0.23	0.38
6	A'	1423	1361	7.39	2.21	0.18	0.31
7	A'	1265	1210	7.78	13.34	0.16	0.27
8	A'	1176	1126	18.46	1.57	0.65	0.79
9	A'	1145	1096	8.73	11.68	0.14	0.25
10	A'	1053	1008	5.04	3.32	0.62	0.77
11	A'	947	907	31.41	4.63	0.14	0.25
12	A'	930	890	5.63	3.40	0.66	0.79
13	A'	923	884	4.07	1.14	0.75	0.86
14	A"	928	888	5.21	0.89	0.75	0.86
15	A"	893	855	0.13	0.10	0.75	0.86
16	A"	793	759	57.21	0.19	0.75	0.86
17	A"	660	631	1.73	0.25	0.75	0.86
18	A"	617	590	14.04	0.65	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.119	0.363
C2	0.609	-0.954
C3	0.000	1.115
N4	-0.690	-0.977
O5	-1.081	0.339
H6	2.141	0.690
H7	1.145	-1.888
H8	-0.180	2.175

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4130	1.3487	2.2518	2.2005	1.0726	2.2514	2.2296
C2	1.4130		2.1576	1.2996	2.1283	2.2475	1.0764	3.2273
C3	1.3487	2.1576		2.2031	1.3307	2.1828	3.2143	1.0747
N4	2.2518	1.2996	2.2031		1.3727	3.2855	2.0489	3.1927
O5	2.2005	2.1283	1.3307	1.3727		3.2409	3.1487	2.0449
H6	1.0726	2.2475	2.1828	3.2855	3.2409		2.7639	2.7552
H7	2.2514	1.0764	3.2143	2.0489	3.1487	2.7639		4.2735
H8	2.2296	3.2273	1.0747	3.1927	2.0449	2.7552	4.2735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.155	C1	C2	H7	128.979
C1	C3	O5	110.417	C1	C3	H8	133.539
C2	C1	C3	102.728	C2	C1	H6	128.919
C2	N4	O5	105.551	C3	C1	H6	128.353
C3	O5	N4	109.150	N4	C2	H7	118.866
O5	C3	H8	116.044

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/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	-0.238
2	C	-0.068
3	C	0.014
4	N	-0.082
5	O	-0.087
6	H	0.156
7	H	0.146
8	H	0.157

	x	y	z	Total
	2.456	1.494	0.000	2.875
CHELPG
AIM
ESP

	x	y	z
x	6.464	-0.196	0.000
y	-0.196	7.100	0.000
z	0.000	0.000	3.580

<r²>	75.697
(<r²>)^1/2	8.700

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)