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	hartrees
Energy at 0K	-246.001462
Energy at 298.15K
HF Energy	-246.001462
Nuclear repulsion energy	163.328118

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'	3313	3181	0.08	111.85	0.13	0.22
2	A'	3287	3156	0.06	53.65	0.65	0.79
3	A'	3265	3135	1.21	89.02	0.39	0.56
4	A'	1631	1566	9.72	1.35	0.13	0.24
5	A'	1497	1437	32.63	31.76	0.28	0.43
6	A'	1421	1364	6.62	2.24	0.24	0.38
7	A'	1262	1212	9.12	11.77	0.21	0.35
8	A'	1175	1129	19.76	1.57	0.67	0.81
9	A'	1144	1098	9.54	11.34	0.18	0.30
10	A'	1054	1012	5.37	3.63	0.63	0.77
11	A'	949	911	35.71	4.90	0.19	0.32
12	A'	931	894	4.70	4.04	0.67	0.80
13	A'	924	887	2.61	1.03	0.73	0.84
14	A"	920	883	5.20	1.30	0.75	0.86
15	A"	890	855	0.59	0.11	0.75	0.86
16	A"	797	765	60.54	0.47	0.75	0.86
17	A"	657	631	1.53	0.32	0.75	0.86
18	A"	616	591	15.04	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.364
C2	0.609	-0.955
C3	0.000	1.117
N4	-0.692	-0.977
O5	-1.081	0.339
H6	2.146	0.690
H7	1.144	-1.892
H8	-0.183	2.178

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4153	1.3513	2.2558	2.2031	1.0744	2.2558	2.2346
C2	1.4153		2.1601	1.3015	2.1291	2.2511	1.0784	3.2317
C3	1.3513	2.1601		2.2056	1.3318	2.1877	3.2190	1.0763
N4	2.2558	1.3015	2.2056		1.3725	3.2912	2.0512	3.1955
O5	2.2031	2.1291	1.3318	1.3725		3.2456	3.1508	2.0460
H6	1.0744	2.2511	2.1877	3.2912	3.2456		2.7695	2.7634
H7	2.2558	1.0784	3.2190	2.0512	3.1508	2.7695		4.2805
H8	2.2346	3.2317	1.0763	3.1955	2.0460	2.7634	4.2805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.194	C1	C2	H7	129.048
C1	C3	O5	110.383	C1	C3	H8	133.683
C2	C1	C3	102.642	C2	C1	H6	128.911
C2	N4	O5	105.505	C3	C1	H6	128.446
C3	O5	N4	109.276	N4	C2	H7	118.758
O5	C3	H8	115.934

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/6-311G**

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	-0.344
2	C	0.092
3	C	0.174
4	N	-0.139
5	O	-0.191
6	H	0.126
7	H	0.136
8	H	0.145

	x	y	z	Total
	2.539	1.514	0.000	2.956
CHELPG
AIM
ESP

	x	y	z
x	6.125	-0.229	0.000
y	-0.229	6.745	0.000
z	0.000	0.000	2.990

<r²>	75.850
(<r²>)^1/2	8.709

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)