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	hartrees
Energy at 0K	-246.025571
Energy at 298.15K
HF Energy	-246.025571
Nuclear repulsion energy	163.609924

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'	3306	3306	0.16	117.31	0.10	0.19
2	A'	3279	3279	0.10	53.84	0.60	0.75
3	A'	3259	3259	0.88	88.24	0.36	0.53
4	A'	1627	1627	11.17	2.43	0.04	0.07
5	A'	1492	1492	32.17	39.34	0.18	0.30
6	A'	1423	1423	7.25	3.14	0.11	0.20
7	A'	1267	1267	7.51	16.53	0.10	0.17
8	A'	1179	1179	17.95	1.50	0.44	0.61
9	A'	1145	1145	8.82	14.57	0.09	0.17
10	A'	1054	1054	4.70	2.65	0.57	0.73
11	A'	952	952	33.65	4.44	0.14	0.24
12	A'	931	931	5.17	2.93	0.55	0.71
13	A'	924	924	2.73	0.97	0.72	0.84
14	A"	931	931	5.74	0.30	0.75	0.86
15	A"	895	895	0.10	0.54	0.75	0.86
16	A"	792	792	61.05	0.12	0.75	0.86
17	A"	659	659	1.30	0.20	0.75	0.86
18	A"	617	617	13.36	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.119	0.362
C2	0.608	-0.955
C3	0.000	1.115
N4	-0.691	-0.975
O5	-1.079	0.340
H6	2.141	0.689
H7	1.143	-1.890
H8	-0.180	2.175

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4128	1.3488	2.2503	2.1987	1.0728	2.2519	2.2302
C2	1.4128		2.1574	1.2991	2.1269	2.2476	1.0767	3.2274
C3	1.3488	2.1574		2.2010	1.3289	2.1832	3.2145	1.0750
N4	2.2503	1.2991	2.2010		1.3707	3.2844	2.0490	3.1907
O5	2.1987	2.1269	1.3289	1.3707		3.2394	3.1476	2.0435
H6	1.0728	2.2476	2.1832	3.2844	3.2394		2.7649	2.7562
H7	2.2519	1.0767	3.2145	2.0490	3.1476	2.7649		4.2742
H8	2.2302	3.2274	1.0750	3.1907	2.0435	2.7562	4.2742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.087	C1	C2	H7	129.024
C1	C3	O5	110.390	C1	C3	H8	133.567
C2	C1	C3	102.713	C2	C1	H6	128.929
C2	N4	O5	105.589	C3	C1	H6	128.358
C3	O5	N4	109.222	N4	C2	H7	118.889
O5	C3	H8	116.043

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.202
2	C	0.346
3	C	0.301
4	N	-0.567
5	O	-0.441
6	H	0.181
7	H	0.189
8	H	0.192

	x	y	z	Total
	2.542	1.519	0.000	2.961
CHELPG
AIM
ESP

	x	y	z
x	6.918	-0.084	0.000
y	-0.084	7.540	0.000
z	0.000	0.000	4.383

<r²>	75.795
(<r²>)^1/2	8.706

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)