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	hartrees
Energy at 0K	-246.092779
Energy at 298.15K
HF Energy	-246.092779
Nuclear repulsion energy	162.079157

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'	3281	3171	0.58	117.50	0.13	0.22
2	A'	3259	3150	0.25	54.12	0.72	0.84
3	A'	3236	3127	2.74	89.23	0.40	0.57
4	A'	1604	1550	9.40	1.55	0.09	0.17
5	A'	1466	1416	31.82	31.64	0.30	0.46
6	A'	1405	1358	6.37	2.07	0.21	0.35
7	A'	1252	1210	6.62	11.11	0.21	0.35
8	A'	1151	1113	23.78	4.57	0.46	0.63
9	A'	1122	1084	11.06	8.87	0.15	0.27
10	A'	1046	1010	6.75	2.93	0.61	0.76
11	A'	939	907	10.11	4.46	0.65	0.78
12	A'	922	890	0.84	1.01	0.54	0.70
13	A'	875	846	25.73	5.44	0.19	0.32
14	A"	900	869	6.13	1.51	0.75	0.86
15	A"	865	836	0.19	0.08	0.75	0.86
16	A"	780	754	60.14	0.56	0.75	0.86
17	A"	648	626	2.80	0.24	0.75	0.86
18	A"	608	588	15.07	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.368
C2	0.616	-0.961
C3	0.000	1.126
N4	-0.691	-0.993
O5	-1.092	0.345
H6	2.153	0.695
H7	1.158	-1.896
H8	-0.185	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4236	1.3567	2.2705	2.2172	1.0777	2.2646	2.2431
C2	1.4236		2.1754	1.3074	2.1492	2.2590	1.0814	3.2497
C3	1.3567	2.1754		2.2288	1.3421	2.1953	3.2362	1.0790
N4	2.2705	1.3074	2.2288		1.3966	3.3072	2.0583	3.2220
O5	2.2172	2.1492	1.3421	1.3966		3.2629	3.1755	2.0547
H6	1.0777	2.2590	2.1953	3.3072	3.2629		2.7750	2.7742
H7	2.2646	1.0814	3.2362	2.0583	3.1755	2.7750		4.3000
H8	2.2431	3.2497	1.0790	3.2220	2.0547	2.7742	4.3000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.414	C1	C2	H7	128.882
C1	C3	O5	110.486	C1	C3	H8	133.806
C2	C1	C3	102.944	C2	C1	H6	128.622
C2	N4	O5	105.227	C3	C1	H6	128.434
C3	O5	N4	108.930	N4	C2	H7	118.704
O5	C3	H8	115.709

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.397
2	C	-0.018
3	C	0.065
4	N	-0.128
5	O	-0.194
6	H	0.212
7	H	0.225
8	H	0.236

	x	y	z	Total
	2.609	1.512	0.000	3.016
CHELPG
AIM
ESP

	x	y	z
x	6.180	-0.236	0.000
y	-0.236	6.835	0.000
z	0.000	0.000	2.939

<r²>	76.865
(<r²>)^1/2	8.767

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)