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	hartrees
Energy at 0K	-285.239805
Energy at 298.15K	-285.246289
Nuclear repulsion energy	224.412616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3161	0.70
2	A	3308	3140	0.17
3	A	3194	3032	5.24
4	A	3157	2997	11.11
5	A	3089	2933	13.83
6	A	1663	1578	26.30
7	A	1536	1459	5.69
8	A	1519	1442	15.61
9	A	1512	1435	8.42
10	A	1482	1407	42.70
11	A	1432	1359	0.64
12	A	1317	1251	2.04
13	A	1191	1130	15.80
14	A	1103	1048	9.50
15	A	1076	1021	3.49
16	A	1050	997	2.88
17	A	992	942	5.63
18	A	982	932	13.64
19	A	922	875	14.55
20	A	881	836	0.52
21	A	796	755	40.13
22	A	670	636	5.02
23	A	670	636	0.29
24	A	620	589	4.52
25	A	334	317	6.59
26	A	276	262	4.88
27	A	133	127	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.120	0.024	-0.000
H2	-2.512	0.536	-0.882
H3	-2.487	-1.002	-0.000
H4	-2.512	0.536	0.882
C5	1.478	0.568	-0.000
O6	1.365	-0.762	-0.000
N7	0.029	-1.101	0.000
C8	-0.630	0.030	-0.000
C9	0.254	1.143	0.000
H10	0.009	2.193	0.000
H11	2.485	0.954	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0927	1.0898	1.0927	3.6383	3.5726	2.4259	1.4893	2.6248	3.0388	4.6979
H2	1.0927		1.7729	1.7640	4.0865	4.1833	3.1495	2.1391	2.9667	3.1431	5.0919
H3	1.0898	1.7729		1.7729	4.2645	3.8601	2.5187	2.1241	3.4813	4.0542	5.3434
H4	1.0927	1.7640	1.7729		4.0864	4.1830	3.1491	2.1391	2.9667	3.1431	5.0918
C5	3.6383	4.0865	4.2645	4.0864		1.3350	2.2099	2.1758	1.3519	2.1903	1.0789
O6	3.5726	4.1833	3.8601	4.1830	1.3350		1.3782	2.1471	2.2059	3.2514	2.0493
N7	2.4259	3.1495	2.5187	3.1491	2.2099	1.3782		1.3091	2.2558	3.2939	3.2022
C8	1.4893	2.1391	2.1241	2.1391	2.1758	2.1471	1.3091		1.4226	2.2557	3.2499
C9	2.6248	2.9667	3.4813	2.9667	1.3519	2.2059	2.2558	1.4226		1.0776	2.2388
H10	3.0388	3.1431	4.0542	3.1431	2.1903	3.2514	3.2939	2.2557	1.0776		2.7688
H11	4.6979	5.0919	5.3434	5.0918	1.0789	2.0493	3.2022	3.2499	2.2388	2.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.055	C1	C8	C9	128.672
H2	C1	H3	108.650	H2	C1	H4	107.641
H2	C1	C8	110.948	H3	C1	H4	108.650
H3	C1	C8	109.927	H4	C1	C8	110.946
C5	O6	N7	109.064	C5	C9	C8	103.267
C5	C9	H10	128.362	O6	C5	C9	110.364
O6	C5	H11	115.794	O6	N7	C8	106.033
N7	C8	C9	111.273	C8	C9	H10	128.370
C9	C5	H11	133.843

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

using model chemistry: B1B95/6-31G*

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	-0.558
2	H	0.187
3	H	0.203
4	H	0.187
5	C	0.140
6	O	-0.329
7	N	-0.203
8	C	0.286
9	C	-0.287
10	H	0.177
11	H	0.196

	x	y	z	Total
	-0.485	2.910	-0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	8.972	0.096	0.000
y	0.096	7.087	0.000
z	0.000	0.000	3.865

<r²>	135.389
(<r²>)^1/2	11.636

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

using model chemistry: B1B95/6-31G*

States and conformations

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