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	hartrees
Energy at 0K	-245.427432
Energy at 298.15K
HF Energy	-244.641813
Nuclear repulsion energy	161.964889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3330	3164	0.22	113.56	0.12	0.22
2	A'	3306	3141	0.42	43.33	0.70	0.82
3	A'	3290	3126	0.51	87.33	0.41	0.58
4	A'	1577	1498	6.01	6.71	0.10	0.18
5	A'	1455	1383	26.94	19.55	0.38	0.55
6	A'	1400	1330	2.67	4.20	0.10	0.18
7	A'	1234	1172	5.24	9.42	0.13	0.23
8	A'	1183	1124	16.19	3.47	0.55	0.71
9	A'	1138	1082	6.27	10.38	0.12	0.22
10	A'	1057	1005	6.25	4.18	0.68	0.81
11	A'	968	919	29.27	6.88	0.16	0.28
12	A'	921	875	2.19	4.58	0.70	0.83
13	A'	914	869	3.03	0.30	0.75	0.86
14	A"	867	823	4.49	0.80	0.75	0.86
15	A"	843	801	6.93	0.11	0.75	0.86
16	A"	779	740	62.18	0.50	0.75	0.86
17	A"	644	612	0.11	0.41	0.75	0.86
18	A"	610	580	12.30	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.362
C2	0.623	-0.961
C3	0.000	1.128
N4	-0.703	-0.981
O5	-1.091	0.339
H6	2.158	0.693
H7	1.152	-1.904
H8	-0.191	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4177	1.3666	2.2741	2.2235	1.0780	2.2658	2.2564
C2	1.4177		2.1796	1.3262	2.1517	2.2562	1.0810	3.2544
C3	1.3666	2.1796		2.2227	1.3462	2.2016	3.2429	1.0793
N4	2.2741	1.3262	2.2227		1.3762	3.3146	2.0720	3.2120
O5	2.2235	2.1517	1.3462	1.3762		3.2686	3.1724	2.0580
H6	1.0780	2.2562	2.2016	3.3146	3.2686		2.7842	2.7858
H7	2.2658	1.0810	3.2429	2.0720	3.1724	2.7842		4.3083
H8	2.2564	3.2544	1.0793	3.2120	2.0580	2.7858	4.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.903	C1	C2	H7	129.648
C1	C3	O5	110.088	C1	C3	H8	134.255
C2	C1	C3	103.025	C2	C1	H6	128.889
C2	N4	O5	105.526	C3	C1	H6	128.086
C3	O5	N4	109.458	N4	C2	H7	118.449
O5	C3	H8	115.657

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/6-311G**

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 C3H3NO (Isoxazole)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)