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	hartrees
Energy at 0K	-246.034714
Energy at 298.15K
HF Energy	-246.034714
Nuclear repulsion energy	161.749256

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'	3306	3167	0.16	112.42	0.10	0.18
2	A'	3284	3146	0.14	53.85	0.70	0.83
3	A'	3261	3124	2.41	90.16	0.39	0.56
4	A'	1618	1550	8.60	1.41	0.10	0.18
5	A'	1478	1416	31.26	29.29	0.35	0.51
6	A'	1415	1356	5.72	1.93	0.20	0.34
7	A'	1259	1206	6.24	11.12	0.26	0.41
8	A'	1164	1116	19.03	4.42	0.59	0.74
9	A'	1134	1086	8.12	8.90	0.16	0.28
10	A'	1054	1009	5.20	4.24	0.65	0.79
11	A'	933	894	10.20	4.04	0.59	0.74
12	A'	919	881	1.12	1.53	0.58	0.74
13	A'	888	850	25.72	5.73	0.17	0.30
14	A"	905	867	4.38	2.64	0.75	0.86
15	A"	864	828	0.00	0.31	0.75	0.86
16	A"	784	751	46.15	1.53	0.75	0.86
17	A"	646	619	2.74	0.38	0.75	0.86
18	A"	606	581	12.91	1.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.369
C2	0.618	-0.961
C3	0.000	1.128
N4	-0.694	-0.996
O5	-1.094	0.345
H6	2.157	0.695
H7	1.165	-1.895
H8	-0.184	2.193

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4241	1.3598	2.2765	2.2222	1.0793	2.2642	2.2472
C2	1.4241		2.1780	1.3123	2.1527	2.2606	1.0829	3.2539
C3	1.3598	2.1780		2.2342	1.3453	2.2000	3.2397	1.0807
N4	2.2765	1.3123	2.2342		1.3990	3.3146	2.0651	3.2289
O5	2.2222	2.1527	1.3453	1.3990		3.2697	3.1812	2.0595
H6	1.0793	2.2606	2.2000	3.3146	3.2697		2.7736	2.7796
H7	2.2642	1.0829	3.2397	2.0651	3.1812	2.7736		4.3049
H8	2.2472	3.2539	1.0807	3.2289	2.0595	2.7796	4.3049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.535	C1	C2	H7	128.649
C1	C3	O5	110.471	C1	C3	H8	133.768
C2	C1	C3	102.931	C2	C1	H6	128.595
C2	N4	O5	105.078	C3	C1	H6	128.473
C3	O5	N4	108.984	N4	C2	H7	118.816
O5	C3	H8	115.760

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.234
2	C	0.056
3	C	0.148
4	N	-0.158
5	O	-0.316
6	H	0.157
7	H	0.169
8	H	0.178

	x	y	z	Total
	2.565	1.504	0.000	2.973
CHELPG
AIM
ESP

	x	y	z
x	5.971	-0.245	0.000
y	-0.245	6.626	0.000
z	0.000	0.000	2.427

<r²>	76.820
(<r²>)^1/2	8.765

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)