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	hartrees
Energy at 0K	-245.942056
Energy at 298.15K
HF Energy	-245.942056
Nuclear repulsion energy	162.977244

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'	3337	3168	0.13	108.60	0.10	0.19
2	A'	3314	3146	0.04	50.86	0.67	0.81
3	A'	3293	3126	1.93	89.71	0.39	0.56
4	A'	1647	1563	8.99	1.17	0.13	0.23
5	A'	1510	1434	32.61	28.72	0.33	0.49
6	A'	1435	1362	6.23	1.92	0.24	0.39
7	A'	1275	1211	8.23	11.21	0.25	0.40
8	A'	1190	1130	14.97	2.44	0.69	0.81
9	A'	1155	1097	8.32	10.38	0.19	0.32
10	A'	1064	1010	4.19	4.67	0.65	0.79
11	A'	958	909	34.58	5.61	0.14	0.24
12	A'	930	883	4.24	2.69	0.74	0.85
13	A'	922	876	4.01	2.25	0.74	0.85
14	A"	916	869	4.95	2.42	0.75	0.86
15	A"	879	834	0.01	0.39	0.75	0.86
16	A"	793	753	51.08	1.38	0.75	0.86
17	A"	656	623	1.48	0.48	0.75	0.86
18	A"	614	583	14.47	1.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.364
C2	0.611	-0.955
C3	0.000	1.119
N4	-0.694	-0.980
O5	-1.083	0.339
H6	2.151	0.690
H7	1.150	-1.892
H8	-0.187	2.181

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4161	1.3543	2.2621	2.2079	1.0771	2.2568	2.2410
C2	1.4161		2.1628	1.3059	2.1324	2.2538	1.0805	3.2369
C3	1.3543	2.1628		2.2115	1.3349	2.1933	3.2235	1.0786
N4	2.2621	1.3059	2.2115		1.3757	3.2997	2.0572	3.2023
O5	2.2079	2.1324	1.3349	1.3757		3.2533	3.1568	2.0486
H6	1.0771	2.2538	2.1933	3.2997	3.2533		2.7699	2.7732
H7	2.2568	1.0805	3.2235	2.0572	3.1568	2.7699		4.2874
H8	2.2410	3.2369	1.0786	3.2023	2.0486	2.7732	4.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.345	C1	C2	H7	128.861
C1	C3	O5	110.371	C1	C3	H8	133.872
C2	C1	C3	102.624	C2	C1	H6	128.864
C2	N4	O5	105.323	C3	C1	H6	128.512
C3	O5	N4	109.338	N4	C2	H7	118.794
O5	C3	H8	115.757

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/6-31G*

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	-0.275
2	C	0.031
3	C	0.138
4	N	-0.149
5	O	-0.322
6	H	0.184
7	H	0.192
8	H	0.200

	x	y	z	Total
	2.526	1.521	0.000	2.948
CHELPG
AIM
ESP

	x	y	z
x	5.900	-0.233	0.000
y	-0.233	6.512	0.000
z	0.000	0.000	2.436

<r²>	75.874
(<r²>)^1/2	8.711

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)