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	hartrees
Energy at 0K	-245.590286
Energy at 298.15K
HF Energy	-244.681778
Nuclear repulsion energy	162.263951

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'	3332	3170	0.57	124.21	0.09	0.17
2	A'	3308	3147	0.86	41.26	0.67	0.80
3	A'	3293	3134	0.20	87.16	0.38	0.55
4	A'	1575	1499	7.10	8.08	0.06	0.11
5	A'	1453	1382	25.78	18.39	0.36	0.53
6	A'	1398	1330	2.47	5.96	0.06	0.11
7	A'	1232	1173	4.12	14.27	0.06	0.11
8	A'	1180	1123	17.32	2.89	0.51	0.68
9	A'	1139	1083	5.62	11.63	0.07	0.13
10	A'	1054	1003	6.63	3.37	0.70	0.82
11	A'	954	908	26.04	6.77	0.14	0.25
12	A'	920	875	2.31	4.50	0.59	0.74
13	A'	911	866	5.60	0.31	0.42	0.60
14	A"	897	854	3.38	0.48	0.75	0.86
15	A"	856	814	7.20	0.03	0.75	0.86
16	A"	786	748	63.81	0.06	0.75	0.86
17	A"	654	622	0.54	0.21	0.75	0.86
18	A"	619	589	11.03	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.361
C2	0.624	-0.958
C3	0.000	1.126
N4	-0.699	-0.983
O5	-1.091	0.340
H6	2.148	0.693
H7	1.155	-1.894
H8	-0.187	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4113	1.3618	2.2667	2.2186	1.0737	2.2552	2.2471
C2	1.4113		2.1746	1.3227	2.1509	2.2466	1.0764	3.2447
C3	1.3618	2.1746		2.2208	1.3448	2.1911	3.2328	1.0751
N4	2.2667	1.3227	2.2208		1.3797	3.3031	2.0653	3.2080
O5	2.2186	2.1509	1.3448	1.3797		3.2587	3.1680	2.0544
H6	1.0737	2.2466	2.1911	3.3031	3.2587		2.7711	2.7702
H7	2.2552	1.0764	3.2328	2.0653	3.1680	2.7711		4.2932
H8	2.2471	3.2447	1.0751	3.2080	2.0544	2.7702	4.2932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.964	C1	C2	H7	129.566
C1	C3	O5	110.106	C1	C3	H8	134.142
C2	C1	C3	103.270	C2	C1	H6	128.891
C2	N4	O5	105.464	C3	C1	H6	127.838
C3	O5	N4	109.195	N4	C2	H7	118.470
O5	C3	H8	115.752

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)