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	hartrees
Energy at 0K	-285.033128
Energy at 298.15K	-285.039616
HF Energy	-285.033128
Nuclear repulsion energy	224.062182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3160	0.50
2	A	3304	3139	0.08
3	A	3187	3029	4.53
4	A	3151	2994	10.04
5	A	3083	2929	13.25
6	A	1658	1575	26.42
7	A	1533	1457	5.61
8	A	1517	1442	17.39
9	A	1509	1434	9.05
10	A	1479	1405	42.76
11	A	1431	1360	0.76
12	A	1318	1252	1.60
13	A	1191	1132	15.03
14	A	1103	1048	9.44
15	A	1076	1022	3.85
16	A	1051	999	2.76
17	A	995	945	10.41
18	A	986	937	8.85
19	A	927	881	14.98
20	A	878	834	0.48
21	A	794	755	42.59
22	A	673	640	4.84
23	A	672	638	0.25
24	A	623	592	4.69
25	A	337	320	6.66
26	A	276	262	5.15
27	A	131	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.123	0.024	0.000
H2	2.517	0.536	0.884
H3	2.491	-1.005	-0.000
H4	2.517	0.537	-0.884
C5	-1.480	0.568	-0.000
O6	-1.367	-0.764	0.000
N7	-0.030	-1.102	-0.000
C8	0.632	0.030	-0.000
C9	-0.255	1.146	0.000
H10	-0.009	2.197	-0.000
H11	-2.490	0.955	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0953	1.0924	1.0953	3.6443	3.5773	2.4300	1.4907	2.6289	3.0443	4.7059
H2	1.0953		1.7770	1.7680	4.0941	4.1897	3.1553	2.1425	2.9722	3.1495	5.1015
H3	1.0924	1.7770		1.7770	4.2716	3.8652	2.5233	2.1273	3.4875	4.0622	5.3527
H4	1.0953	1.7680	1.7770		4.0941	4.1898	3.1554	2.1425	2.9721	3.1492	5.1015
C5	3.6443	4.0941	4.2716	4.0941		1.3368	2.2122	2.1802	1.3550	2.1953	1.0811
O6	3.5773	4.1897	3.8652	4.1898	1.3368		1.3785	2.1506	2.2095	3.2574	2.0533
N7	2.4300	3.1553	2.5233	3.1554	2.2122	1.3785		1.3119	2.2592	3.2996	3.2067
C8	1.4907	2.1425	2.1273	2.1425	2.1802	2.1506	1.3119		1.4253	2.2601	3.2564
C9	2.6289	2.9722	3.4875	2.9721	1.3550	2.2095	2.2592	1.4253		1.0799	2.2435
H10	3.0443	3.1495	4.0622	3.1492	2.1953	3.2574	3.2996	2.2601	1.0799		2.7748
H11	4.7059	5.1015	5.3527	5.1015	1.0811	2.0533	3.2067	3.2564	2.2435	2.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.102	C1	C8	C9	128.713
H2	C1	H3	108.637	H2	C1	H4	107.626
H2	C1	C8	110.965	H3	C1	H4	108.638
H3	C1	C8	109.928	H4	C1	C8	110.966
C5	O6	N7	109.109	C5	C9	C8	103.257
C5	C9	H10	128.381	O6	C5	C9	110.337
O6	C5	H11	115.850	O6	N7	C8	106.113
N7	C8	C9	111.185	C8	C9	H10	128.362
C9	C5	H11	133.813

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.596
2	H	0.198
3	H	0.214
4	H	0.198
5	C	0.131
6	O	-0.323
7	N	-0.206
8	C	0.300
9	C	-0.310
10	H	0.188
11	H	0.207

	x	y	z	Total
	0.476	2.918	0.000	2.957
CHELPG
AIM
ESP

	x	y	z
x	8.998	-0.094	0.000
y	-0.094	7.111	0.000
z	0.000	0.000	3.880

<r²>	135.798
(<r²>)^1/2	11.653

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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