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	hartrees
Energy at 0K	-245.448648
Energy at 298.15K
HF Energy	-244.662341
Nuclear repulsion energy	162.000990

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'	3342	3167	0.46	125.35	0.10	0.18
2	A'	3319	3146	0.75	41.30	0.73	0.84
3	A'	3303	3130	0.33	84.96	0.38	0.55
4	A'	1583	1501	7.21	9.10	0.06	0.12
5	A'	1456	1380	27.64	22.32	0.36	0.53
6	A'	1406	1333	2.62	5.15	0.06	0.12
7	A'	1242	1177	3.55	12.57	0.07	0.13
8	A'	1186	1124	22.90	3.32	0.47	0.64
9	A'	1143	1083	5.16	10.35	0.07	0.13
10	A'	1061	1006	6.99	3.20	0.69	0.81
11	A'	949	900	23.05	7.42	0.19	0.32
12	A'	921	873	2.92	5.34	0.48	0.65
13	A'	911	864	7.95	1.07	0.30	0.47
14	A"	790	749	39.32	0.43	0.75	0.86
15	A"	766	726	7.72	0.28	0.75	0.86
16	A"	734	696	35.15	0.39	0.75	0.86
17	A"	606	574	0.64	0.34	0.75	0.86
18	A"	555	526	9.27	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.365
C2	0.626	-0.956
C3	0.000	1.126
N4	-0.697	-0.988
O5	-1.095	0.340
H6	2.150	0.697
H7	1.161	-1.892
H8	-0.191	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4126	1.3603	2.2707	2.2224	1.0752	2.2567	2.2479
C2	1.4126		2.1745	1.3229	2.1543	2.2480	1.0777	3.2460
C3	1.3603	2.1745		2.2266	1.3486	2.1921	3.2337	1.0761
N4	2.2707	1.3229	2.2266		1.3865	3.3077	2.0653	3.2138
O5	2.2224	2.1543	1.3486	1.3865		3.2644	3.1730	2.0554
H6	1.0752	2.2480	2.1921	3.3077	3.2644		2.7711	2.7739
H7	2.2567	1.0777	3.2337	2.0653	3.1730	2.7711		4.2955
H8	2.2479	3.2460	1.0761	3.2138	2.0554	2.7739	4.2955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.178	C1	C2	H7	129.476
C1	C3	O5	110.250	C1	C3	H8	134.287
C2	C1	C3	103.278	C2	C1	H6	128.776
C2	N4	O5	105.310	C3	C1	H6	127.946
C3	O5	N4	108.984	N4	C2	H7	118.347
O5	C3	H8	115.463

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)