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	hartrees
Energy at 0K	-246.070977
Energy at 298.15K
HF Energy	-246.070977
Nuclear repulsion energy	161.557086

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'	3288	3288	0.05	130.25	0.10	0.18
2	A'	3265	3265	0.22	53.61	0.69	0.82
3	A'	3243	3243	0.72	93.65	0.37	0.54
4	A'	1595	1595	10.73	3.90	0.01	0.03
5	A'	1465	1465	31.58	40.90	0.20	0.33
6	A'	1394	1394	5.74	4.70	0.05	0.09
7	A'	1241	1241	5.84	17.19	0.09	0.16
8	A'	1143	1143	21.82	4.34	0.28	0.44
9	A'	1116	1116	8.94	13.17	0.07	0.13
10	A'	1037	1037	7.13	2.53	0.60	0.75
11	A'	929	929	11.50	2.58	0.68	0.81
12	A'	913	913	1.23	0.70	0.58	0.73
13	A'	873	873	23.90	6.44	0.13	0.23
14	A"	913	913	6.83	0.20	0.75	0.86
15	A"	879	879	0.30	0.74	0.75	0.86
16	A"	772	772	61.62	0.10	0.75	0.86
17	A"	645	645	2.29	0.16	0.75	0.86
18	A"	606	606	13.53	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.367
C2	0.617	-0.966
C3	0.000	1.130
N4	-0.695	-0.994
O5	-1.094	0.347
H6	2.160	0.695
H7	1.162	-1.905
H8	-0.179	2.199

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4271	1.3629	2.2756	2.2233	1.0826	2.2722	2.2515
C2	1.4271		2.1848	1.3129	2.1570	2.2671	1.0860	3.2635
C3	1.3629	2.1848		2.2348	1.3456	2.2038	3.2502	1.0839
N4	2.2756	1.3129	2.2348		1.3989	3.3178	2.0687	3.2344
O5	2.2233	2.1570	1.3456	1.3989		3.2733	3.1879	2.0659
H6	1.0826	2.2671	2.2038	3.3178	3.2733		2.7857	2.7812
H7	2.2722	1.0860	3.2502	2.0687	3.1879	2.7857		4.3180
H8	2.2515	3.2635	1.0839	3.2344	2.0659	2.7812	4.3180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.236	C1	C2	H7	128.905
C1	C3	O5	110.342	C1	C3	H8	133.576
C2	C1	C3	103.062	C2	C1	H6	128.677
C2	N4	O5	105.345	C3	C1	H6	128.261
C3	O5	N4	109.015	N4	C2	H7	118.859
O5	C3	H8	116.082

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	4.212
2	C	-0.926
3	C	-0.508
4	N	0.541
5	O	-0.296
6	H	-1.230
7	H	-0.970
8	H	-0.824

	x	y	z	Total
	2.637	1.506	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	7.246	-0.086	0.000
y	-0.086	7.942	0.000
z	0.000	0.000	4.577

<r²>	77.521
(<r²>)^1/2	8.805

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)