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	hartrees
Energy at 0K	-285.249782
Energy at 298.15K	-285.256237
Nuclear repulsion energy	223.560696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3166	0.75
2	A	3288	3145	0.22
3	A	3171	3033	5.70
4	A	3133	2997	11.88
5	A	3068	2935	15.02
6	A	1641	1570	25.51
7	A	1522	1456	9.27
8	A	1507	1442	8.68
9	A	1505	1440	9.79
10	A	1468	1404	43.19
11	A	1428	1366	0.98
12	A	1309	1252	1.71
13	A	1176	1125	15.91
14	A	1098	1050	9.11
15	A	1073	1027	3.74
16	A	1044	999	2.24
17	A	988	945	2.53
18	A	965	923	12.01
19	A	917	877	18.59
20	A	869	831	0.38
21	A	789	755	42.01
22	A	667	638	4.55
23	A	667	638	0.69
24	A	617	590	4.46
25	A	336	321	6.64
26	A	274	262	5.02
27	A	129	123	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.024	0.000
H2	2.521	0.538	0.884
H3	2.497	-1.004	0.000
H4	2.521	0.538	-0.884
C5	-1.483	0.571	0.000
O6	-1.372	-0.765	0.000
N7	-0.029	-1.106	-0.000
C8	0.634	0.029	0.000
C9	-0.254	1.146	-0.000
H10	-0.007	2.198	-0.000
H11	-2.492	0.960	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0958	1.0927	1.0957	3.6512	3.5873	2.4339	1.4934	2.6326	3.0465	4.7127
H2	1.0958		1.7772	1.7685	4.1005	4.1996	3.1598	2.1453	2.9758	3.1515	5.1076
H3	1.0927	1.7772		1.7772	4.2805	3.8771	2.5279	2.1309	3.4922	4.0651	5.3618
H4	1.0957	1.7685	1.7772		4.1006	4.1995	3.1596	2.1453	2.9757	3.1513	5.1077
C5	3.6512	4.1005	4.2805	4.1006		1.3402	2.2200	2.1848	1.3566	2.1964	1.0813
O6	3.5873	4.1996	3.8771	4.1995	1.3402		1.3866	2.1575	2.2140	3.2619	2.0562
N7	2.4339	3.1598	2.5279	3.1596	2.2200	1.3866		1.3144	2.2638	3.3041	3.2152
C8	1.4934	2.1453	2.1309	2.1453	2.1848	2.1575	1.3144		1.4270	2.2614	3.2611
C9	2.6326	2.9758	3.4922	2.9757	1.3566	2.2140	2.2638	1.4270		1.0802	2.2452
H10	3.0465	3.1515	4.0651	3.1513	2.1964	3.2619	3.3041	2.2614	1.0802		2.7757
H11	4.7127	5.1076	5.3618	5.1077	1.0813	2.0562	3.2152	3.2611	2.2452	2.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.055	C1	C8	C9	128.679
H2	C1	H3	108.603	H2	C1	H4	107.603
H2	C1	C8	110.972	H3	C1	H4	108.602
H3	C1	C8	110.004	H4	C1	C8	110.971
C5	O6	N7	108.988	C5	C9	C8	103.390
C5	C9	H10	128.312	O6	C5	C9	110.362
O6	C5	H11	115.824	O6	N7	C8	105.994
N7	C8	C9	111.266	C8	C9	H10	128.298
C9	C5	H11	133.814

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

using model chemistry: B3PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.588	-0.594
2	H	0.194	0.159
3	H	0.210	0.168
4	H	0.194	0.159
5	C	0.131	0.186
6	O	-0.320	-0.094
7	N	-0.214	-0.416
8	C	0.312	0.656
9	C	-0.301	-0.561
10	H	0.182	0.224
11	H	0.202	0.112

	x	y	z	Total
	0.503	2.929	0.000	2.971
CHELPG
AIM
ESP	0.473	2.897	0.001	2.935

<r²>	136.242
(<r²>)^1/2	11.672

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

using model chemistry: B3PW91/6-31G*

States and conformations

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