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	hartrees
Energy at 0K	-283.640649
Energy at 298.15K	-283.647439
Nuclear repulsion energy	225.875526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3457	3121	2.18
2	A	3434	3099	0.28
3	A	3299	2978	10.92
4	A	3258	2940	21.88
5	A	3198	2886	19.80
6	A	1825	1647	38.12
7	A	1660	1498	21.77
8	A	1615	1458	10.22
9	A	1609	1453	6.80
10	A	1584	1430	59.99
11	A	1541	1391	5.34
12	A	1408	1271	6.41
13	A	1276	1151	20.94
14	A	1195	1078	6.86
15	A	1165	1052	2.63
16	A	1132	1022	3.30
17	A	1060	957	44.89
18	A	1053	950	4.12
19	A	1038	937	0.46
20	A	997	900	11.14
21	A	880	794	46.17
22	A	729	658	1.44
23	A	704	636	8.74
24	A	652	588	8.55
25	A	362	326	7.44
26	A	300	271	4.83
27	A	138	125	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	0.030	0.000
H2	-2.497	0.546	-0.877
H3	-2.500	-0.983	0.000
H4	-2.497	0.546	0.877
C5	1.473	0.555	0.000
O6	1.352	-0.759	0.000
N7	0.028	-1.087	-0.000
C8	-0.625	0.018	-0.000
C9	0.269	1.139	-0.000
H10	0.030	2.181	-0.000
H11	2.471	0.942	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0849	1.0816	1.0849	3.6322	3.5616	2.4215	1.4959	2.6347	3.0421	4.6813
H2	1.0849		1.7628	1.7541	4.0658	4.1580	3.1321	2.1335	2.9615	3.1349	5.0600
H3	1.0816	1.7628		1.7628	4.2606	3.8589	2.5299	2.1256	3.4887	4.0513	5.3306
H4	1.0849	1.7541	1.7628		4.0657	4.1579	3.1320	2.1334	2.9616	3.1351	5.0599
C5	3.6322	4.0658	4.2606	4.0657		1.3196	2.1877	2.1658	1.3382	2.1736	1.0700
O6	3.5616	4.1580	3.8589	4.1579	1.3196		1.3647	2.1246	2.1853	3.2233	2.0358
N7	2.4215	3.1321	2.5299	3.1320	2.1877	1.3647		1.2835	2.2391	3.2679	3.1758
C8	1.4959	2.1335	2.1256	2.1334	2.1658	2.1246	1.2835		1.4338	2.2598	3.2307
C9	2.6347	2.9615	3.4887	2.9616	1.3382	2.1853	2.2391	1.4338		1.0689	2.2105
H10	3.0421	3.1349	4.0513	3.1351	2.1736	3.2233	3.2679	2.2598	1.0689		2.7368
H11	4.6813	5.0600	5.3306	5.0599	1.0700	2.0358	3.1758	3.2307	2.2105	2.7368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.018	C1	C8	C9	128.127
H2	C1	H3	108.911	H2	C1	H4	107.881
H2	C1	C8	110.505	H3	C1	H4	108.910
H3	C1	C8	110.074	H4	C1	C8	110.504
C5	O6	N7	109.168	C5	C9	C8	102.711
C5	C9	H10	128.770	O6	C5	C9	110.612
O6	C5	H11	116.454	O6	N7	C8	106.653
N7	C8	C9	110.856	C8	C9	H10	128.518
C9	C5	H11	132.933

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

using model chemistry: HF/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	CHELPG
1	C	-0.363	-0.261
2	H	0.139	0.073
3	H	0.161	0.083
4	H	0.139	0.073
5	C	0.268	0.229
6	O	-0.448	-0.131
7	N	-0.188	-0.459
8	C	0.269	0.596
9	C	-0.330	-0.499
10	H	0.171	0.187
11	H	0.184	0.107

	x	y	z	Total
	-0.572	3.256	0.001	3.306
CHELPG
AIM
ESP

	x	y	z
x	8.464	-0.139	0.000
y	-0.139	6.794	0.000
z	0.000	0.000	3.837

<r²>	134.770
(<r²>)^1/2	11.609

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

using model chemistry: HF/6-31G**

States and conformations

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