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	hartrees
Energy at 0K	-285.253307
Energy at 298.15K	-285.259716
Nuclear repulsion energy	224.731748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3162	0.18
2	A	3270	3123	3.84
3	A	3182	3038	6.29
4	A	3145	3003	6.31
5	A	3074	2935	11.41
6	A	1674	1598	36.48
7	A	1553	1483	44.39
8	A	1495	1428	7.18
9	A	1480	1414	7.85
10	A	1417	1353	1.53
11	A	1395	1332	7.91
12	A	1291	1232	20.79
13	A	1224	1168	9.07
14	A	1067	1019	2.10
15	A	1062	1014	4.56
16	A	1031	985	14.70
17	A	1022	976	0.90
18	A	955	912	7.13
19	A	926	884	14.85
20	A	910	869	4.37
21	A	807	770	31.94
22	A	667	637	0.43
23	A	650	621	2.94
24	A	647	617	0.30
25	A	331	316	2.22
26	A	252	241	2.07
27	A	98	94	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	2.096	0.015	-0.000
H2	2.451	-0.525	-0.882
H3	2.538	1.011	-0.001
H4	2.451	-0.524	0.882
C5	0.618	0.112	-0.000
O6	-0.064	-1.045	0.000
N7	-1.423	-0.789	0.000
C8	-1.524	0.514	-0.000
H9	-2.508	0.962	-0.000
C10	-0.260	1.151	0.000
H11	-0.040	2.206	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0927	1.0894	1.0927	1.4819	2.4068	3.6099	3.6543	4.7005	2.6165	3.0603
H2	1.0927		1.7723	1.7640	2.1317	2.7159	3.9817	4.2017	5.2513	3.3072	3.7997
H3	1.0894	1.7723		1.7722	2.1200	3.3164	4.3506	4.0918	5.0459	2.8018	2.8415
H4	1.0927	1.7640	1.7722		2.1317	2.7163	3.9819	4.2016	5.2512	3.3069	3.7992
C5	1.4819	2.1317	2.1200	2.1317		1.3435	2.2308	2.1787	3.2388	1.3603	2.1944
O6	2.4068	2.7159	3.3164	2.7163	1.3435		1.3821	2.1355	3.1619	2.2051	3.2510
N7	3.6099	3.9817	4.3506	3.9819	2.2308	1.3821		1.3075	2.0602	2.2623	3.2991
C8	3.6543	4.2017	4.0918	4.2016	2.1787	2.1355	1.3075		1.0812	1.4149	2.2501
H9	4.7005	5.2513	5.0459	5.2512	3.2388	3.1619	2.0602	1.0812		2.2553	2.7635
C10	2.6165	3.3072	2.8018	3.3069	1.3603	2.2051	2.2623	1.4149	2.2553		1.0773
H11	3.0603	3.7997	2.8415	3.7992	2.1944	3.2510	3.2991	2.2501	2.7635	1.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.741	C1	C5	C10	133.975
H2	C1	H3	108.621	H2	C1	H4	107.636
H2	C1	C5	110.872	H3	C1	H4	108.620
H3	C1	C5	110.136	H4	C1	C5	110.873
C5	O6	N7	109.858	C5	C10	C8	103.436
C5	C10	H11	127.997	O6	C5	C10	109.284
O6	N7	C8	105.082	N7	C8	H9	118.890
N7	C8	C10	112.340	C8	C10	H11	128.566
H9	C8	C10	128.771

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: B1B95/6-31G**

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	-0.414
2	H	0.162
3	H	0.146
4	H	0.162
5	C	0.359
6	O	-0.363
7	N	-0.163
8	C	0.083
9	H	0.141
10	C	-0.238
11	H	0.126

	x	y	z	Total
	1.929	2.532	0.000	3.183
CHELPG
AIM
ESP

	x	y	z
x	9.296	-0.398	0.000
y	-0.398	7.201	0.000
z	0.000	0.000	3.912

<r²>	134.633
(<r²>)^1/2	11.603

All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)