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	hartrees
Energy at 0K	-285.356033
Energy at 298.15K	-285.362561
Nuclear repulsion energy	224.497062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3160	0.24
2	A	3281	3138	0.00
3	A	3168	3031	5.75
4	A	3131	2995	11.70
5	A	3066	2934	14.10
6	A	1643	1572	30.39
7	A	1518	1452	3.43
8	A	1499	1434	24.20
9	A	1485	1421	9.55
10	A	1459	1396	41.48
11	A	1408	1347	1.23
12	A	1307	1250	1.82
13	A	1175	1124	20.01
14	A	1095	1048	10.42
15	A	1066	1019	2.77
16	A	1045	1000	1.75
17	A	986	944	5.96
18	A	972	930	11.84
19	A	928	888	16.59
20	A	897	859	0.40
21	A	799	765	48.17
22	A	673	644	0.05
23	A	672	643	4.93
24	A	624	597	4.73
25	A	339	324	6.95
26	A	276	264	5.86
27	A	130	125	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	0.025	0.000
H2	-2.510	0.537	-0.882
H3	-2.487	-1.001	-0.000
H4	-2.510	0.537	0.882
C5	1.478	0.566	0.000
O6	1.365	-0.763	-0.000
N7	0.029	-1.099	-0.000
C8	-0.632	0.029	-0.000
C9	0.256	1.143	-0.000
H10	0.013	2.192	-0.000
H11	2.484	0.955	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0921	1.0889	1.0921	3.6394	3.5731	2.4254	1.4886	2.6261	3.0409	4.6974
H2	1.0921		1.7729	1.7644	4.0853	4.1814	3.1468	2.1366	2.9658	3.1436	5.0887
H3	1.0889	1.7729		1.7729	4.2635	3.8589	2.5175	2.1214	3.4807	4.0546	5.3415
H4	1.0921	1.7644	1.7729		4.0852	4.1813	3.1466	2.1365	2.9659	3.1438	5.0886
C5	3.6394	4.0853	4.2635	4.0852		1.3335	2.2077	2.1777	1.3518	2.1885	1.0780
O6	3.5731	4.1814	3.8589	4.1813	1.3335		1.3777	2.1478	2.2046	3.2487	2.0501
N7	2.4254	3.1468	2.5175	3.1466	2.2077	1.3777		1.3071	2.2532	3.2906	3.2010
C8	1.4886	2.1366	2.1214	2.1365	2.1777	2.1478	1.3071		1.4244	2.2569	3.2505
C9	2.6261	2.9658	3.4807	2.9659	1.3518	2.2046	2.2532	1.4244		1.0766	2.2359
H10	3.0409	3.1436	4.0546	3.1438	2.1885	3.2487	3.2906	2.2569	1.0766		2.7628
H11	4.6974	5.0887	5.3415	5.0886	1.0780	2.0501	3.2010	3.2505	2.2359	2.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.211	C1	C8	C9	128.706
H2	C1	H3	108.764	H2	C1	H4	107.771
H2	C1	C8	110.835	H3	C1	H4	108.762
H3	C1	C8	109.809	H4	C1	C8	110.833
C5	O6	N7	109.021	C5	C9	C8	103.301
C5	C9	H10	128.280	O6	C5	C9	110.362
O6	C5	H11	116.048	O6	N7	C8	106.233
N7	C8	C9	111.083	C8	C9	H10	128.419
C9	C5	H11	133.590

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: mPW1PW91/6-311G**

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	-0.287
2	H	0.141
3	H	0.149
4	H	0.141
5	C	0.191
6	O	-0.195
7	N	-0.175
8	C	0.128
9	C	-0.342
10	H	0.114
11	H	0.134

	x	y	z	Total
	-0.508	2.952	0.000	2.995
CHELPG
AIM
ESP

<r²>	135.616
(<r²>)^1/2	11.645

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)