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	hartrees
Energy at 0K	-284.687223
Energy at 298.15K	-284.693706
HF Energy	-283.657253
Nuclear repulsion energy	223.646108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3156	0.41
2	A	3316	3132	0.47
3	A	3221	3042	2.03
4	A	3195	3018	5.91
5	A	3111	2939	10.20
6	A	1595	1507	18.91
7	A	1521	1437	12.38
8	A	1510	1426	7.00
9	A	1504	1421	14.36
10	A	1436	1356	12.78
11	A	1419	1341	2.90
12	A	1301	1228	0.14
13	A	1194	1127	15.20
14	A	1087	1027	9.85
15	A	1074	1014	2.04
16	A	1034	977	4.35
17	A	1001	945	12.77
18	A	986	931	1.27
19	A	920	869	9.68
20	A	852	804	0.12
21	A	799	754	40.52
22	A	666	629	4.43
23	A	664	628	0.06
24	A	630	595	2.54
25	A	330	312	5.90
26	A	274	259	4.59
27	A	126	119	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.018	0.000
H2	2.524	0.524	0.882
H3	2.480	-1.012	0.000
H4	2.524	0.524	-0.881
C5	-1.482	0.574	0.000
O6	-1.371	-0.765	0.000
N7	-0.037	-1.105	-0.000
C8	0.636	0.039	0.000
C9	-0.248	1.147	-0.000
H10	-0.008	2.196	-0.000
H11	-2.491	0.954	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0912	1.0893	1.0912	3.6521	3.5847	2.4388	1.4915	2.6297	3.0499	4.7117
H2	1.0912		1.7721	1.7631	4.1029	4.1966	3.1615	2.1398	2.9750	3.1599	5.1099
H3	1.0893	1.7721		1.7721	4.2678	3.8583	2.5188	2.1225	3.4790	4.0600	5.3452
H4	1.0912	1.7631	1.7721		4.1029	4.1967	3.1613	2.1398	2.9749	3.1598	5.1100
C5	3.6521	4.1029	4.2678	4.1029		1.3439	2.2152	2.1847	1.3612	2.1926	1.0776
O6	3.5847	4.1966	3.8583	4.1967	1.3439		1.3759	2.1619	2.2179	3.2604	2.0521
N7	2.4388	3.1615	2.5188	3.1613	2.2152	1.3759		1.3276	2.2622	3.3017	3.2030
C8	1.4915	2.1398	2.1225	2.1398	2.1847	2.1619	1.3276		1.4174	2.2513	3.2577
C9	2.6297	2.9750	3.4790	2.9749	1.3612	2.2179	2.2622	1.4174		1.0763	2.2511
H10	3.0499	3.1599	4.0600	3.1598	2.1926	3.2604	3.3017	2.2513	1.0763		2.7763
H11	4.7117	5.1099	5.3452	5.1100	1.0776	2.0521	3.2030	3.2577	2.2511	2.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.677	C1	C8	C9	129.367
H2	C1	H3	108.720	H2	C1	H4	107.772
H2	C1	C8	110.944	H3	C1	H4	108.719
H3	C1	C8	109.674	H4	C1	C8	110.942
C5	O6	N7	109.062	C5	C9	C8	103.658
C5	C9	H10	127.804	O6	C5	C9	110.146
O6	C5	H11	115.436	O6	N7	C8	106.178
N7	C8	C9	110.956	C8	C9	H10	128.538
C9	C5	H11	134.419

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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