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	hartrees
Energy at 0K	-245.974950
Energy at 298.15K
HF Energy	-245.974950
Nuclear repulsion energy	162.107734

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'	3301	3184	0.08	127.94	0.10	0.17
2	A'	3276	3160	0.16	52.45	0.66	0.80
3	A'	3254	3138	0.78	92.04	0.37	0.54
4	A'	1606	1549	10.19	3.50	0.02	0.04
5	A'	1481	1428	31.59	38.04	0.19	0.33
6	A'	1401	1351	5.67	4.74	0.05	0.10
7	A'	1243	1199	6.18	17.60	0.09	0.16
8	A'	1153	1112	19.05	1.84	0.49	0.66
9	A'	1127	1087	8.06	14.18	0.08	0.15
10	A'	1041	1004	6.70	2.77	0.63	0.78
11	A'	931	898	19.87	2.83	0.36	0.53
12	A'	916	884	0.55	1.58	0.59	0.74
13	A'	911	879	18.39	4.48	0.17	0.28
14	A"	899	867	7.98	0.21	0.75	0.86
15	A"	865	835	0.13	0.58	0.75	0.86
16	A"	771	744	62.37	0.07	0.75	0.86
17	A"	650	627	1.32	0.21	0.75	0.86
18	A"	609	587	14.19	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.364
C2	0.615	-0.963
C3	0.000	1.126
N4	-0.697	-0.984
O5	-1.089	0.343
H6	2.161	0.693
H7	1.155	-1.906
H8	-0.181	2.196

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4230	1.3616	2.2698	2.2179	1.0837	2.2706	2.2519
C2	1.4230		2.1772	1.3119	2.1468	2.2657	1.0873	3.2574
C3	1.3616	2.1772		2.2225	1.3413	2.2040	3.2447	1.0853
N4	2.2698	1.3119	2.2225		1.3844	3.3142	2.0689	3.2220
O5	2.2179	2.1468	1.3413	1.3844		3.2691	3.1776	2.0633
H6	1.0837	2.2657	2.2040	3.3142	3.2691		2.7873	2.7829
H7	2.2706	1.0873	3.2447	2.0689	3.1776	2.7873		4.3144
H8	2.2519	3.2574	1.0853	3.2220	2.0633	2.7829	4.3144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.118	C1	C2	H7	129.025
C1	C3	O5	110.282	C1	C3	H8	133.630
C2	C1	C3	102.849	C2	C1	H6	128.844
C2	N4	O5	105.507	C3	C1	H6	128.307
C3	O5	N4	109.244	N4	C2	H7	118.856
O5	C3	H8	116.088

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/aug-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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Number	Element	Mulliken
1	C	0.909
2	C	0.351
3	C	0.458
4	N	-0.204
5	O	-0.501
6	H	-0.403
7	H	-0.271
8	H	-0.339

	x	y	z	Total
	2.580	1.519	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	7.098	-0.081	0.000
y	-0.081	7.779	0.000
z	0.000	0.000	4.472

<r²>	76.937
(<r²>)^1/2	8.771

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)