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	hartrees
Energy at 0K	-285.148904
Energy at 298.15K	-285.155362
Nuclear repulsion energy	221.312348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3198	0.07
2	A	3325	3171	0.33
3	A	3189	3041	4.68
4	A	3151	3005	11.23
5	A	3077	2934	12.38
6	A	1627	1552	25.99
7	A	1530	1460	11.64
8	A	1527	1456	12.91
9	A	1494	1425	7.70
10	A	1464	1396	29.64
11	A	1450	1382	13.92
12	A	1306	1246	0.40
13	A	1154	1100	13.48
14	A	1097	1047	5.50
15	A	1075	1026	16.11
16	A	1055	1006	0.17
17	A	998	952	1.64
18	A	925	883	1.78
19	A	920	878	0.05
20	A	821	783	19.18
21	A	813	775	54.22
22	A	669	638	0.02
23	A	662	631	8.03
24	A	593	565	5.83
25	A	341	325	7.29
26	A	276	263	5.05
27	A	131	125	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	0.035	0.000
H2	2.517	0.551	0.884
H3	2.513	-0.986	0.000
H4	2.517	0.551	-0.884
C5	-1.492	0.596	0.000
O6	-1.405	-0.768	0.000
N7	-0.006	-1.133	-0.000
C8	0.644	0.023	0.000
C9	-0.249	1.142	-0.000
H10	0.017	2.184	-0.000
H11	-2.487	1.006	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0935	1.0902	1.0935	3.6668	3.6263	2.4356	1.4879	2.6254	3.0143	4.7190
H2	1.0935		1.7728	1.7673	4.1061	4.2313	3.1597	2.1380	2.9641	3.1143	5.1020
H3	1.0902	1.7728		1.7728	4.3063	3.9237	2.5228	2.1241	3.4868	4.0344	5.3817
H4	1.0935	1.7673	1.7728		4.1061	4.2313	3.1595	2.1380	2.9639	3.1140	5.1020
C5	3.6668	4.1061	4.3063	4.1061		1.3672	2.2806	2.2115	1.3574	2.1908	1.0755
O6	3.6263	4.2313	3.9237	4.2313	1.3672		1.4460	2.1956	2.2323	3.2768	2.0777
N7	2.4356	3.1597	2.5228	3.1595	2.2806	1.4460		1.3257	2.2882	3.3173	3.2758
C8	1.4879	2.1380	2.1241	2.1380	2.2115	2.1956	1.3257		1.4318	2.2502	3.2811
C9	2.6254	2.9641	3.4868	2.9639	1.3574	2.2323	2.2882	1.4318		1.0757	2.2416
H10	3.0143	3.1143	4.0344	3.1140	2.1908	3.2768	3.3173	2.2502	1.0757		2.7676
H11	4.7190	5.1020	5.3817	5.1020	1.0755	2.0777	3.2758	3.2811	2.2416	2.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.807	C1	C8	C9	128.094
H2	C1	H3	108.555	H2	C1	H4	107.822
H2	C1	C8	110.917	H3	C1	H4	108.555
H3	C1	C8	109.993	H4	C1	C8	110.917
C5	O6	N7	108.293	C5	C9	C8	104.878
C5	C9	H10	128.060	O6	C5	C9	110.036
O6	C5	H11	116.036	O6	N7	C8	104.694
N7	C8	C9	112.099	C8	C9	H10	127.062
C9	C5	H11	133.928

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	-0.489
2	H	0.184
3	H	0.197
4	H	0.184
5	C	0.133
6	O	-0.405
7	N	-0.153
8	C	0.133
9	C	-0.180
10	H	0.183
11	H	0.212

	x	y	z	Total
	0.938	3.506	0.000	3.629
CHELPG
AIM
ESP

	x	y	z
x	9.006	-0.095	-0.000
y	-0.095	7.111	0.000
z	-0.000	0.000	3.606

<r²>	138.313
(<r²>)^1/2	11.761

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)