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	hartrees
Energy at 0K	-246.032096
Energy at 298.15K
HF Energy	-246.032096
Nuclear repulsion energy	163.494071

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'	3308	3308	0.12	120.84	0.10	0.18
2	A'	3281	3281	0.08	53.71	0.61	0.76
3	A'	3262	3262	0.96	90.15	0.36	0.53
4	A'	1626	1626	11.26	2.75	0.03	0.05
5	A'	1491	1491	32.02	41.20	0.17	0.30
6	A'	1421	1421	7.15	3.45	0.09	0.17
7	A'	1264	1264	7.67	17.23	0.09	0.17
8	A'	1174	1174	18.61	1.39	0.46	0.63
9	A'	1143	1143	8.73	14.75	0.09	0.16
10	A'	1051	1051	4.99	2.62	0.58	0.73
11	A'	945	945	30.78	4.29	0.14	0.25
12	A'	927	927	6.63	3.36	0.39	0.57
13	A'	922	922	3.48	0.86	0.74	0.85
14	A"	931	931	5.60	0.34	0.75	0.86
15	A"	898	898	0.13	0.51	0.75	0.86
16	A"	796	796	61.56	0.09	0.75	0.86
17	A"	658	658	1.45	0.20	0.75	0.86
18	A"	616	616	13.06	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.119	0.363
C2	0.609	-0.955
C3	0.000	1.116
N4	-0.690	-0.977
O5	-1.081	0.340
H6	2.141	0.690
H7	1.145	-1.889
H8	-0.180	2.175

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4130	1.3487	2.2511	2.2001	1.0726	2.2518	2.2298
C2	1.4130		2.1586	1.2994	2.1291	2.2474	1.0764	3.2283
C3	1.3487	2.1586		2.2037	1.3308	2.1824	3.2153	1.0747
N4	2.2511	1.2994	2.2037		1.3735	3.2849	2.0487	3.1935
O5	2.2001	2.1291	1.3308	1.3735		3.2404	3.1495	2.0450
H6	1.0726	2.2474	2.1824	3.2849	3.2404		2.7643	2.7551
H7	2.2518	1.0764	3.2153	2.0487	3.1495	2.7643		4.2746
H8	2.2298	3.2283	1.0747	3.1935	2.0450	2.7551	4.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.117	C1	C2	H7	129.021
C1	C3	O5	110.383	C1	C3	H8	133.570
C2	C1	C3	102.790	C2	C1	H6	128.901
C2	N4	O5	105.569	C3	C1	H6	128.308
C3	O5	N4	109.140	N4	C2	H7	118.862
O5	C3	H8	116.047

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/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	-0.491
2	C	-0.412
3	C	-1.165
4	N	-0.812
5	O	-0.662
6	H	0.865
7	H	1.345
8	H	1.333

	x	y	z	Total
	2.531	1.509	0.000	2.946
CHELPG
AIM
ESP

	x	y	z
x	6.991	-0.081	0.000
y	-0.081	7.641	0.000
z	0.000	0.000	4.421

<r²>	75.861
(<r²>)^1/2	8.710

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)