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	hartrees
Energy at 0K	-245.804204
Energy at 298.15K
HF Energy	-245.804204
Nuclear repulsion energy	157.815728

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'	3282	3282	0.17	138.68	0.11	0.19
2	A'	3257	3257	0.44	52.51	0.72	0.84
3	A'	3235	3235	2.15	91.11	0.44	0.61
4	A'	1541	1541	7.52	4.35	0.11	0.20
5	A'	1413	1413	25.24	23.22	0.48	0.65
6	A'	1351	1351	3.20	6.07	0.15	0.26
7	A'	1206	1206	6.04	9.98	0.25	0.40
8	A'	1128	1128	16.48	8.87	0.59	0.74
9	A'	1074	1074	1.05	8.80	0.17	0.28
10	A'	1013	1013	17.06	3.69	0.47	0.64
11	A'	914	914	3.64	5.14	0.66	0.79
12	A'	881	881	1.39	1.18	0.55	0.71
13	A'	662	662	13.90	8.50	0.17	0.29
14	A"	894	894	5.86	2.36	0.75	0.86
15	A"	854	854	1.97	0.51	0.75	0.86
16	A"	771	771	69.53	1.18	0.75	0.86
17	A"	612	612	8.41	0.06	0.75	0.86
18	A"	571	571	7.47	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.382
C2	0.647	-0.966
C3	0.000	1.159
N4	-0.688	-1.062
O5	-1.133	0.365
H6	2.161	0.709
H7	1.227	-1.881
H8	-0.174	2.226

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4326	1.3720	2.3219	2.2641	1.0807	2.2657	2.2586
C2	1.4326		2.2217	1.3378	2.2230	2.2579	1.0835	3.2960
C3	1.3720	2.2217		2.3249	1.3838	2.2074	3.2788	1.0809
N4	2.3219	1.3378	2.3249		1.4950	3.3539	2.0825	3.3276
O5	2.2641	2.2230	1.3838	1.4950		3.3121	3.2585	2.0936
H6	1.0807	2.2579	2.2074	3.3539	3.3121		2.7535	2.7844
H7	2.2657	1.0835	3.2788	2.0825	3.2585	2.7535		4.3397
H8	2.2586	3.2960	1.0809	3.3276	2.0936	2.7844	4.3397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.833	C1	C2	H7	127.896
C1	C3	O5	110.490	C1	C3	H8	133.749
C2	C1	C3	104.755	C2	C1	H6	127.328
C2	N4	O5	103.254	C3	C1	H6	127.917
C3	O5	N4	107.667	N4	C2	H7	118.271
O5	C3	H8	115.761

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/6-31G

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	-0.171
2	C	-0.004
3	C	0.128
4	N	-0.140
5	O	-0.370
6	H	0.167
7	H	0.192
8	H	0.198

	x	y	z	Total
	3.121	1.529	0.000	3.475
CHELPG
AIM
ESP

	x	y	z
x	6.158	-0.226	0.000
y	-0.226	6.946	0.000
z	0.000	0.000	2.192

<r²>	79.877
(<r²>)^1/2	8.937

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)