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	hartrees
Energy at 0K	-285.287002
Energy at 298.15K	-285.293474
Nuclear repulsion energy	223.336341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3176	0.15
2	A	3268	3153	0.00
3	A	3159	3047	5.49
4	A	3122	3012	9.66
5	A	3051	2943	15.16
6	A	1624	1567	31.04
7	A	1504	1450	2.46
8	A	1482	1429	33.95
9	A	1454	1402	7.97
10	A	1437	1386	27.64
11	A	1384	1335	0.80
12	A	1292	1246	1.59
13	A	1157	1116	17.74
14	A	1078	1040	9.69
15	A	1046	1009	1.89
16	A	1031	994	2.44
17	A	974	940	3.36
18	A	950	916	8.26
19	A	912	880	19.18
20	A	871	840	1.50
21	A	776	748	49.93
22	A	665	642	5.15
23	A	662	639	0.01
24	A	615	593	4.14
25	A	334	322	6.82
26	A	273	263	5.38
27	A	130	125	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	0.024	0.000
H2	2.519	0.541	0.887
H3	2.500	-1.007	-0.000
H4	2.519	0.541	-0.887
C5	-1.485	0.571	-0.000
O6	-1.374	-0.765	0.000
N7	-0.029	-1.106	-0.000
C8	0.637	0.028	0.000
C9	-0.253	1.146	-0.000
H10	-0.009	2.203	-0.000
H11	-2.496	0.966	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0987	1.0955	1.0987	3.6550	3.5907	2.4362	1.4922	2.6334	3.0527	4.7200
H2	1.0987		1.7843	1.7748	4.1013	4.2012	3.1615	2.1433	2.9732	3.1529	5.1107
H3	1.0955	1.7843		1.7843	4.2859	3.8816	2.5313	2.1316	3.4953	4.0740	5.3716
H4	1.0987	1.7748	1.7843		4.1013	4.2012	3.1615	2.1433	2.9732	3.1528	5.1107
C5	3.6550	4.1013	4.2859	4.1013		1.3405	2.2206	2.1899	1.3595	2.2003	1.0857
O6	3.5907	4.2012	3.8816	4.2012	1.3405		1.3873	2.1616	2.2158	3.2666	2.0632
N7	2.4362	3.1615	2.5313	3.1615	2.2206	1.3873		1.3155	2.2636	3.3090	3.2218
C8	1.4922	2.1433	2.1316	2.1433	2.1899	2.1616	1.3155		1.4290	2.2684	3.2701
C9	2.6334	2.9732	3.4953	2.9732	1.3595	2.2158	2.2636	1.4290		1.0842	2.2499
H10	3.0527	3.1529	4.0740	3.1528	2.2003	3.2666	3.3090	2.2684	1.0842		2.7772
H11	4.7200	5.1107	5.3716	5.1107	1.0857	2.0632	3.2218	3.2701	2.2499	2.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.248	C1	C8	C9	128.687
H2	C1	H3	108.817	H2	C1	H4	107.735
H2	C1	C8	110.716	H3	C1	H4	108.816
H3	C1	C8	109.974	H4	C1	C8	110.717
C5	O6	N7	108.979	C5	C9	C8	103.473
C5	C9	H10	128.057	O6	C5	C9	110.299
O6	C5	H11	116.119	O6	N7	C8	106.185
N7	C8	C9	111.065	C8	C9	H10	128.470
C9	C5	H11	133.582

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

using model chemistry: B3PW91/aug-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	0.541
2	H	-0.001
3	H	-0.184
4	H	-0.001
5	C	0.492
6	O	-0.563
7	N	-0.264
8	C	-0.053
9	C	0.899
10	H	-0.493
11	H	-0.374

	x	y	z	Total
	0.588	2.948	0.000	3.006
CHELPG
AIM
ESP

	x	y	z
x	10.590	-0.218	0.000
y	-0.218	8.641	0.000
z	0.000	0.000	5.936

<r²>	136.928
(<r²>)^1/2	11.702

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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