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	hartrees
Energy at 0K	-283.704282
Energy at 298.15K	-283.710762
Nuclear repulsion energy	220.603077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3195	0.59
2	A	3320	3169	0.20
3	A	3182	3038	2.29
4	A	3149	3006	6.47
5	A	3085	2945	7.15
6	A	1605	1532	19.47
7	A	1554	1483	12.62
8	A	1542	1472	14.15
9	A	1469	1402	5.44
10	A	1459	1392	21.22
11	A	1418	1354	29.06
12	A	1302	1242	1.33
13	A	1153	1100	10.09
14	A	1108	1058	8.70
15	A	1064	1015	12.69
16	A	1054	1006	2.49
17	A	993	948	2.16
18	A	944	902	0.21
19	A	930	888	0.84
20	A	859	820	16.01
21	A	823	786	60.41
22	A	676	646	0.11
23	A	659	629	5.81
24	A	589	563	6.48
25	A	332	317	6.53
26	A	274	262	6.19
27	A	133	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.136	0.035	-0.000
H2	2.510	0.554	0.888
H3	2.516	-0.988	-0.000
H4	2.510	0.554	-0.888
C5	-1.486	0.607	0.000
O6	-1.424	-0.766	-0.000
N7	-0.004	-1.142	0.000
C8	0.643	0.014	-0.000
C9	-0.241	1.142	0.000
H10	0.038	2.180	0.000
H11	-2.470	1.041	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0946	1.0917	1.0946	3.6662	3.6481	2.4417	1.4931	2.6215	3.0001	4.7140
H2	1.0946		1.7794	1.7763	4.0938	4.2431	3.1598	2.1374	2.9500	3.0896	5.0820
H3	1.0917	1.7794		1.7794	4.3081	3.9459	2.5244	2.1245	3.4841	4.0223	5.3831
H4	1.0946	1.7763	1.7794		4.0938	4.2431	3.1598	2.1374	2.9500	3.0896	5.0820
C5	3.6662	4.0938	4.3081	4.0938		1.3741	2.2927	2.2095	1.3554	2.1900	1.0756
O6	3.6481	4.2431	3.9459	4.2431	1.3741		1.4690	2.2082	2.2451	3.2883	2.0880
N7	2.4417	3.1598	2.5244	3.1598	2.2927	1.4690		1.3243	2.2970	3.3225	3.2939
C8	1.4931	2.1374	2.1245	2.1374	2.2095	2.2082	1.3243		1.4333	2.2491	3.2776
C9	2.6215	2.9500	3.4841	2.9500	1.3554	2.2451	2.2970	1.4333		1.0743	2.2315
H10	3.0001	3.0896	4.0223	3.0896	2.1900	3.2883	3.3225	2.2491	1.0743		2.7541
H11	4.7140	5.0820	5.3831	5.0820	1.0756	2.0880	3.2939	3.2776	2.2315	2.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.030	C1	C8	C9	127.219
H2	C1	H3	108.952	H2	C1	H4	108.466
H2	C1	C8	110.428	H3	C1	H4	108.952
H3	C1	C8	109.579	H4	C1	C8	110.428
C5	O6	N7	107.448	C5	C9	C8	104.771
C5	C9	H10	128.298	O6	C5	C9	110.674
O6	C5	H11	116.408	O6	N7	C8	104.355
N7	C8	C9	112.751	C8	C9	H10	126.930
C9	C5	H11	132.917

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

using model chemistry: mPW1PW91/3-21G

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	-0.673
2	H	0.246
3	H	0.258
4	H	0.246
5	C	0.145
6	O	-0.373
7	N	-0.253
8	C	0.272
9	C	-0.371
10	H	0.232
11	H	0.271

	x	y	z	Total
	0.880	3.243	0.000	3.360
CHELPG
AIM
ESP

<r²>	138.743
(<r²>)^1/2	11.779

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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