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	hartrees
Energy at 0K	-245.797203
Energy at 298.15K
HF Energy	-245.546334
Nuclear repulsion energy	161.653701

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'	3334	3162	0.06	112.70	0.10	0.18
2	A'	3313	3143	0.01	48.82	0.73	0.85
3	A'	3293	3123	1.63	88.27	0.40	0.57
4	A'	1615	1531	7.49	2.14	0.09	0.16
5	A'	1483	1407	31.79	26.64	0.38	0.55
6	A'	1421	1347	4.76	2.29	0.12	0.22
7	A'	1261	1196	5.57	10.51	0.23	0.38
8	A'	1174	1113	19.45	4.44	0.60	0.75
9	A'	1140	1081	6.32	8.83	0.15	0.25
10	A'	1065	1010	5.78	4.22	0.68	0.81
11	A'	934	886	9.62	4.34	0.55	0.71
12	A'	919	872	1.00	1.62	0.54	0.70
13	A'	885	839	23.93	6.43	0.17	0.29
14	A"	894	848	6.13	2.60	0.75	0.86
15	A"	854	810	0.11	0.17	0.75	0.86
16	A"	784	744	49.43	1.48	0.75	0.86
17	A"	644	611	2.10	0.39	0.75	0.86
18	A"	606	575	14.07	1.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.621	-0.959
C3	0.000	1.129
N4	-0.694	-0.997
O5	-1.096	0.345
H6	2.155	0.695
H7	1.167	-1.892
H8	-0.186	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4206	1.3600	2.2769	2.2237	1.0778	2.2604	2.2471
C2	1.4206		2.1780	1.3158	2.1560	2.2557	1.0811	3.2521
C3	1.3600	2.1780		2.2366	1.3473	2.1978	3.2382	1.0790
N4	2.2769	1.3158	2.2366		1.4013	3.3138	2.0652	3.2293
O5	2.2237	2.1560	1.3473	1.4013		3.2694	3.1821	2.0587
H6	1.0778	2.2557	2.1978	3.3138	3.2694		2.7690	2.7779
H7	2.2604	1.0811	3.2382	2.0652	3.1821	2.7690		4.3017
H8	2.2471	3.2521	1.0790	3.2293	2.0587	2.7779	4.3017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.572	C1	C2	H7	128.753
C1	C3	O5	110.442	C1	C3	H8	133.910
C2	C1	C3	103.099	C2	C1	H6	128.552
C2	N4	O5	104.981	C3	C1	H6	128.349
C3	O5	N4	108.906	N4	C2	H7	118.675
O5	C3	H8	115.648

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)