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	hartrees
Energy at 0K	-244.557139
Energy at 298.15K
HF Energy	-244.557139
Nuclear repulsion energy	159.316488

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'	3371	3231	2.55	95.06	0.09	0.17
2	A'	3346	3208	2.03	45.34	0.71	0.83
3	A'	3328	3190	0.90	69.71	0.40	0.57
4	A'	1598	1532	10.88	3.49	0.12	0.22
5	A'	1432	1373	25.14	28.43	0.38	0.55
6	A'	1393	1335	7.82	3.09	0.14	0.25
7	A'	1252	1200	7.15	8.05	0.36	0.53
8	A'	1166	1118	17.13	8.62	0.54	0.70
9	A'	1087	1042	7.57	6.03	0.19	0.31
10	A'	1051	1007	9.94	2.42	0.65	0.79
11	A'	953	914	4.06	5.75	0.64	0.78
12	A'	919	881	0.11	2.47	0.36	0.53
13	A'	874	838	22.54	6.74	0.15	0.27
14	A"	985	944	0.87	1.45	0.75	0.86
15	A"	941	902	3.72	2.21	0.75	0.86
16	A"	826	792	81.44	1.18	0.75	0.86
17	A"	649	622	9.66	0.10	0.75	0.86
18	A"	595	570	10.41	1.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.388
C2	0.637	-0.962
C3	0.000	1.148
N4	-0.681	-1.044
O5	-1.123	0.351
H6	2.148	0.714
H7	1.215	-1.871
H8	-0.170	2.209

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4359	1.3566	2.3047	2.2480	1.0738	2.2612	2.2342
C2	1.4359		2.2040	1.3208	2.1963	2.2563	1.0769	3.2727
C3	1.3566	2.2040		2.2950	1.3772	2.1909	3.2539	1.0752
N4	2.3047	1.3208	2.2950		1.4633	3.3304	2.0688	3.2929
O5	2.2480	2.1963	1.3772	1.4633		3.2910	3.2257	2.0883
H6	1.0738	2.2563	2.1909	3.3304	3.2910		2.7478	2.7586
H7	2.2612	1.0769	3.2539	2.0688	3.2257	2.7478		4.3090
H8	2.2342	3.2727	1.0752	3.2929	2.0883	2.7586	4.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.381	C1	C2	H7	127.700
C1	C3	O5	110.628	C1	C3	H8	133.155
C2	C1	C3	104.192	C2	C1	H6	127.478
C2	N4	O5	104.043	C3	C1	H6	128.331
C3	O5	N4	107.756	N4	C2	H7	118.919
O5	C3	H8	116.218

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/3-21G

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	-0.373
2	C	0.045
3	C	0.154
4	N	-0.203
5	O	-0.385
6	H	0.232
7	H	0.263
8	H	0.267

	x	y	z	Total
	3.010	1.501	0.000	3.363
CHELPG
AIM
ESP

	x	y	z
x	5.510	-0.326	0.000
y	-0.326	6.150	0.000
z	0.000	0.000	1.732

<r²>	78.852
(<r²>)^1/2	8.880

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)