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	hartrees
Energy at 0K	-285.123839
Energy at 298.15K	-285.130173
Nuclear repulsion energy	222.430432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3181	0.52
2	A	3179	3157	0.16
3	A	3072	3050	5.20
4	A	3034	3013	9.45
5	A	2978	2957	14.25
6	A	1560	1549	26.09
7	A	1450	1440	6.95
8	A	1437	1427	21.45
9	A	1431	1421	7.51
10	A	1395	1386	28.43
11	A	1355	1346	0.87
12	A	1254	1245	1.35
13	A	1111	1103	16.83
14	A	1047	1040	10.23
15	A	1023	1016	2.15
16	A	1000	993	2.46
17	A	948	941	1.02
18	A	906	900	0.10
19	A	854	848	22.35
20	A	835	829	0.22
21	A	754	749	44.96
22	A	646	642	0.12
23	A	646	641	4.72
24	A	600	595	3.54
25	A	326	324	6.32
26	A	264	262	5.16
27	A	124	123	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	0.024	-0.000
H2	-2.527	0.540	-0.886
H3	-2.504	-1.007	-0.000
H4	-2.527	0.540	0.886
C5	1.486	0.579	-0.000
O6	1.388	-0.767	-0.000
N7	0.024	-1.114	0.000
C8	-0.639	0.030	-0.000
C9	0.250	1.148	0.000
H10	0.002	2.203	0.000
H11	2.495	0.979	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0992	1.0960	1.0992	3.6609	3.6078	2.4379	1.4936	2.6341	3.0496	4.7252
H2	1.0992		1.7835	1.7726	4.1102	4.2214	3.1670	2.1476	2.9777	3.1531	5.1189
H3	1.0960	1.7835		1.7835	4.2939	3.8992	2.5301	2.1341	3.4968	4.0718	5.3795
H4	1.0992	1.7726	1.7835		4.1102	4.2214	3.1668	2.1476	2.9777	3.1531	5.1189
C5	3.6609	4.1102	4.2939	4.1102		1.3494	2.2371	2.1948	1.3608	2.2002	1.0856
O6	3.6078	4.2214	3.8992	4.2214	1.3494		1.4074	2.1774	2.2270	3.2771	2.0677
N7	2.4379	3.1670	2.5301	3.1668	2.2371	1.4074		1.3217	2.2728	3.3166	3.2388
C8	1.4936	2.1476	2.1341	2.1476	2.1948	2.1774	1.3217		1.4282	2.2653	3.2748
C9	2.6341	2.9777	3.4968	2.9777	1.3608	2.2270	2.2728	1.4282		1.0839	2.2517
H10	3.0496	3.1531	4.0718	3.1531	2.2002	3.2771	3.3166	2.2653	1.0839		2.7779
H11	4.7252	5.1189	5.3795	5.1189	1.0856	2.0677	3.2388	3.2748	2.2517	2.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.863	C1	C8	C9	128.708
H2	C1	H3	108.676	H2	C1	H4	107.480
H2	C1	C8	110.938	H3	C1	H4	108.676
H3	C1	C8	110.049	H4	C1	C8	110.937
C5	O6	N7	108.462	C5	C9	C8	103.780
C5	C9	H10	127.962	O6	C5	C9	110.518
O6	C5	H11	115.820	O6	N7	C8	105.810
N7	C8	C9	111.429	C8	C9	H10	128.258
C9	C5	H11	133.662

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.282
2	H	0.104
3	H	0.111
4	H	0.104
5	C	0.045
6	O	-0.082
7	N	-0.079
8	C	0.102
9	C	-0.255
10	H	0.111
11	H	0.120

	x	y	z	Total
	-0.524	2.748	-0.000	2.798
CHELPG
AIM
ESP

	x	y	z
x	10.493	0.255	-0.000
y	0.255	8.234	0.000
z	-0.000	0.000	5.205

<r²>	137.666
(<r²>)^1/2	11.733

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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