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	hartrees
Energy at 0K	-245.843295
Energy at 298.15K
HF Energy	-245.843295
Nuclear repulsion energy	161.387685

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'	3209	3209	0.04	132.87	0.11	0.19
2	A'	3183	3183	0.11	64.68	0.59	0.75
3	A'	3161	3161	0.55	94.03	0.36	0.53
4	A'	1544	1544	8.58	4.03	0.01	0.01
5	A'	1421	1421	26.86	31.15	0.22	0.37
6	A'	1356	1356	4.03	5.14	0.03	0.05
7	A'	1204	1204	4.33	18.04	0.08	0.15
8	A'	1113	1113	20.20	3.46	0.43	0.60
9	A'	1094	1094	6.45	13.50	0.05	0.10
10	A'	1017	1017	9.31	2.84	0.71	0.83
11	A'	902	902	8.10	2.28	0.73	0.84
12	A'	891	891	0.64	0.93	0.61	0.76
13	A'	841	841	20.36	5.60	0.12	0.22
14	A"	875	875	6.22	0.22	0.75	0.86
15	A"	833	833	0.42	0.48	0.75	0.86
16	A"	751	751	62.04	0.12	0.75	0.86
17	A"	632	632	1.63	0.18	0.75	0.86
18	A"	596	596	12.46	0.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.366
C2	0.621	-0.961
C3	0.000	1.129
N4	-0.695	-0.997
O5	-1.098	0.347
H6	2.161	0.696
H7	1.168	-1.901
H8	-0.183	2.199

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4215	1.3632	2.2777	2.2277	1.0833	2.2677	2.2544
C2	1.4215		2.1812	1.3168	2.1608	2.2627	1.0874	3.2614
C3	1.3632	2.1812		2.2373	1.3481	2.2041	3.2480	1.0854
N4	2.2777	1.3168	2.2373		1.4037	3.3206	2.0712	3.2374
O5	2.2277	2.1608	1.3481	1.4037		3.2779	3.1927	2.0659
H6	1.0833	2.2627	2.2041	3.3206	3.2779		2.7808	2.7843
H7	2.2677	1.0874	3.2480	2.0712	3.1927	2.7808		4.3174
H8	2.2544	3.2614	1.0854	3.2374	2.0659	2.7843	4.3174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.505	C1	C2	H7	128.845
C1	C3	O5	110.493	C1	C3	H8	133.736
C2	C1	C3	103.103	C2	C1	H6	128.695
C2	N4	O5	105.129	C3	C1	H6	128.202
C3	O5	N4	108.771	N4	C2	H7	118.651
O5	C3	H8	115.771

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.124
2	C	0.356
3	C	0.301
4	N	-0.551
5	O	-0.422
6	H	0.139
7	H	0.149
8	H	0.152

	x	y	z	Total
	2.499	1.504	0.000	2.917
CHELPG
AIM
ESP

	x	y	z
x	7.310	-0.047	0.000
y	-0.047	8.048	0.000
z	0.000	0.000	4.591

<r²>	77.562
(<r²>)^1/2	8.807

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)