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	hartrees
Energy at 0K	-245.847870
Energy at 298.15K
HF Energy	-245.581979
Nuclear repulsion energy	161.195519

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'	3313	3313	0.10	134.81	0.09	0.17
2	A'	3290	3290	0.34	49.37	0.71	0.83
3	A'	3270	3270	0.51	92.76	0.38	0.55
4	A'	1583	1583	9.68	5.45	0.01	0.01
5	A'	1462	1462	31.87	35.35	0.23	0.38
6	A'	1392	1392	4.02	6.24	0.02	0.03
7	A'	1235	1235	5.05	18.00	0.07	0.13
8	A'	1145	1145	21.78	4.14	0.30	0.46
9	A'	1117	1117	6.40	14.07	0.05	0.10
10	A'	1042	1042	8.00	2.65	0.68	0.81
11	A'	926	926	10.18	2.78	0.65	0.79
12	A'	908	908	1.09	0.66	0.48	0.65
13	A'	861	861	22.48	7.69	0.12	0.21
14	A"	907	907	6.71	0.15	0.75	0.86
15	A"	869	869	0.05	0.72	0.75	0.86
16	A"	775	775	63.81	0.11	0.75	0.86
17	A"	641	641	2.15	0.15	0.75	0.86
18	A"	605	605	12.92	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.366
C2	0.622	-0.966
C3	0.000	1.132
N4	-0.697	-0.997
O5	-1.098	0.348
H6	2.162	0.697
H7	1.164	-1.905
H8	-0.181	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4262	1.3664	2.2809	2.2293	1.0822	2.2720	2.2555
C2	1.4262		2.1881	1.3192	2.1638	2.2663	1.0852	3.2662
C3	1.3664	2.1881		2.2404	1.3490	2.2056	3.2532	1.0834
N4	2.2809	1.3192	2.2404		1.4033	3.3231	2.0714	3.2386
O5	2.2293	2.1638	1.3490	1.4033		3.2784	3.1930	2.0666
H6	1.0822	2.2663	2.2056	3.3231	3.2784		2.7868	2.7844
H7	2.2720	1.0852	3.2532	2.0714	3.1930	2.7868		4.3207
H8	2.2555	3.2662	1.0834	3.2386	2.0666	2.7844	4.3207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.304	C1	C2	H7	129.051
C1	C3	O5	110.362	C1	C3	H8	133.727
C2	C1	C3	103.148	C2	C1	H6	128.717
C2	N4	O5	105.227	C3	C1	H6	128.136
C3	O5	N4	108.958	N4	C2	H7	118.645
O5	C3	H8	115.911

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)