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	hartrees
Energy at 0K	-285.263671
Energy at 298.15K	-285.269947
HF Energy	-285.263671
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3320	3149	0.03
2	A	3297	3127	4.48
3	A	3189	3025	7.98
4	A	3156	2994	7.27
5	A	3086	2927	12.14
6	A	1687	1601	36.39
7	A	1569	1488	48.33
8	A	1525	1447	8.67
9	A	1506	1428	8.85
10	A	1450	1375	1.30
11	A	1409	1337	8.76
12	A	1304	1237	23.91
13	A	1241	1177	9.82
14	A	1086	1030	4.81
15	A	1076	1021	2.17
16	A	1048	994	13.37
17	A	1034	981	0.62
18	A	972	922	9.23
19	A	944	895	14.95
20	A	909	863	3.99
21	A	799	758	37.18
22	A	673	638	0.46
23	A	657	623	2.23
24	A	653	620	1.32
25	A	339	321	2.28
26	A	251	238	2.34
27	A	17	16	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.102	0.011	0.000
H2	2.453	-0.529	-0.885
H3	2.548	1.009	-0.000
H4	2.453	-0.528	0.885
C5	0.619	0.113	-0.000
O6	-0.067	-1.043	0.000
N7	-1.430	-0.789	-0.000
C8	-1.525	0.516	0.000
H9	-2.509	0.964	0.000
C10	-0.258	1.150	-0.000
H11	-0.034	2.206	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0943	1.0921	1.0943	1.4872	2.4118	3.6217	3.6619	4.7090	2.6205	3.0628
H2	1.0943		1.7763	1.7697	2.1353	2.7194	3.9907	4.2066	5.2568	3.3091	3.8011
H3	1.0921	1.7763		1.7763	2.1266	3.3233	4.3647	4.1019	5.0571	2.8088	2.8458
H4	1.0943	1.7697	1.7763		2.1353	2.7198	3.9909	4.2065	5.2567	3.3089	3.8007
C5	1.4872	2.1353	2.1266	2.1353		1.3442	2.2383	2.1808	3.2415	1.3579	2.1923
O6	2.4118	2.7194	3.3233	2.7198	1.3442		1.3867	2.1346	3.1613	2.2020	3.2494
N7	3.6217	3.9907	4.3647	3.9909	2.2383	1.3867		1.3081	2.0581	2.2660	3.3040
C8	3.6619	4.2066	4.1019	4.2065	2.1808	2.1346	1.3081		1.0817	1.4170	2.2535
H9	4.7090	5.2568	5.0571	5.2567	3.2415	3.1613	2.0581	1.0817		2.2595	2.7696
C10	2.6205	3.3091	2.8088	3.3089	1.3579	2.2020	2.2660	1.4170	2.2595		1.0790
H11	3.0628	3.8011	2.8458	3.8007	2.1923	3.2494	3.3040	2.2535	2.7696	1.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.730	C1	C5	C10	134.116
H2	C1	H3	108.667	H2	C1	H4	107.918
H2	C1	C5	110.693	H3	C1	H4	108.667
H3	C1	C5	110.132	H4	C1	C5	110.694
C5	O6	N7	110.080	C5	C10	C8	103.588
C5	C10	H11	127.851	O6	C5	C10	109.155
O6	N7	C8	104.729	N7	C8	H9	118.599
N7	C8	C10	112.448	C8	C10	H11	128.561
H9	C8	C10	128.953

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	-0.576
2	H	0.207
3	H	0.193
4	H	0.207
5	C	0.405
6	O	-0.364
7	N	-0.156
8	C	0.019
9	H	0.199
10	C	-0.322
11	H	0.188

	x	y	z	Total
	1.923	2.617	0.000	3.248
CHELPG
AIM
ESP

	x	y	z
x	9.078	-0.410	0.000
y	-0.410	7.153	0.000
z	0.000	0.000	3.868

<r²>	134.928
(<r²>)^1/2	11.616

All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)