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	hartrees
Energy at 0K	-245.990402
Energy at 298.15K
HF Energy	-245.990402
Nuclear repulsion energy	158.486113

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'	3335	3206	0.02	122.69	0.10	0.18
2	A'	3308	3180	0.43	37.55	0.73	0.84
3	A'	3288	3160	0.70	77.15	0.44	0.61
4	A'	1563	1503	10.08	4.43	0.23	0.37
5	A'	1429	1373	27.96	32.64	0.35	0.52
6	A'	1366	1313	3.98	6.84	0.19	0.33
7	A'	1225	1178	7.60	10.83	0.28	0.44
8	A'	1140	1096	24.23	8.49	0.40	0.58
9	A'	1078	1036	1.65	9.61	0.09	0.17
10	A'	1030	990	19.40	3.04	0.56	0.72
11	A'	924	889	5.60	7.85	0.65	0.79
12	A'	898	863	0.16	2.16	0.62	0.76
13	A'	805	774	24.20	8.73	0.21	0.35
14	A"	930	894	0.19	1.62	0.75	0.86
15	A"	880	846	10.14	0.79	0.75	0.86
16	A"	799	768	99.90	0.22	0.75	0.86
17	A"	630	606	8.50	0.25	0.75	0.86
18	A"	587	564	9.73	1.94	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.382
C2	0.643	-0.970
C3	0.000	1.158
N4	-0.694	-1.038
O5	-1.125	0.351
H6	2.162	0.708
H7	1.209	-1.892
H8	-0.182	2.222

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4391	1.3744	2.3152	2.2595	1.0784	2.2754	2.2623
C2	1.4391		2.2238	1.3387	2.2072	2.2634	1.0815	3.2975
C3	1.3744	2.2238		2.3038	1.3848	2.2090	3.2812	1.0793
N4	2.3152	1.3387	2.3038		1.4546	3.3476	2.0856	3.3005
O5	2.2595	2.2072	1.3848	1.4546		3.3067	3.2370	2.0955
H6	1.0784	2.2634	2.2090	3.3476	3.3067		2.7686	2.7914
H7	2.2754	1.0815	3.2812	2.0856	3.2370	2.7686		4.3430
H8	2.2623	3.2975	1.0793	3.3005	2.0955	2.7914	4.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.869	C1	C2	H7	128.488
C1	C3	O5	109.947	C1	C3	H8	134.097
C2	C1	C3	104.427	C2	C1	H6	127.500
C2	N4	O5	104.328	C3	C1	H6	128.073
C3	O5	N4	108.430	N4	C2	H7	118.644
O5	C3	H8	115.956

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/SDD

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	-0.286
2	C	-0.224
3	C	-0.080
4	N	0.000
5	O	-0.214
6	H	0.263
7	H	0.271
8	H	0.269

	x	y	z	Total
	3.292	1.628	0.000	3.672
CHELPG
AIM
ESP

	x	y	z
x	6.113	-0.256	0.000
y	-0.256	6.745	0.000
z	0.000	0.000	2.556

<r²>	79.646
(<r²>)^1/2	8.924

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)