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	hartrees
Energy at 0K	-245.778841
Energy at 298.15K
HF Energy	-245.778841
Nuclear repulsion energy	162.648702

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'	3318	3190	0.40	114.19	0.11	0.19
2	A'	3292	3165	0.40	52.45	0.65	0.79
3	A'	3271	3145	0.56	90.84	0.39	0.56
4	A'	1631	1568	9.29	1.42	0.10	0.19
5	A'	1505	1447	31.84	29.26	0.30	0.46
6	A'	1416	1362	6.31	2.40	0.20	0.34
7	A'	1254	1206	10.00	12.75	0.21	0.34
8	A'	1171	1125	14.69	1.81	0.75	0.86
9	A'	1139	1095	10.04	10.50	0.20	0.33
10	A'	1046	1005	6.24	4.76	0.67	0.80
11	A'	954	918	36.03	4.58	0.14	0.25
12	A'	932	896	3.90	3.94	0.74	0.85
13	A'	923	888	2.33	0.72	0.74	0.85
14	A"	914	879	4.73	1.69	0.75	0.86
15	A"	878	844	0.13	0.24	0.75	0.86
16	A"	788	758	51.35	1.00	0.75	0.86
17	A"	661	636	1.40	0.47	0.75	0.86
18	A"	618	594	14.65	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.363
C2	0.611	-0.960
C3	0.000	1.121
N4	-0.698	-0.977
O5	-1.084	0.339
H6	2.163	0.692
H7	1.147	-1.908
H8	-0.187	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4210	1.3598	2.2661	2.2133	1.0849	2.2709	2.2530
C2	1.4210		2.1686	1.3093	2.1356	2.2670	1.0888	3.2510
C3	1.3598	2.1686		2.2108	1.3363	2.2049	3.2384	1.0869
N4	2.2661	1.3093	2.2108		1.3714	3.3126	2.0669	3.2092
O5	2.2133	2.1356	1.3363	1.3714		3.2660	3.1664	2.0578
H6	1.0849	2.2670	2.2049	3.3126	3.2660		2.7915	2.7876
H7	2.2709	1.0888	3.2384	2.0669	3.1664	2.7915		4.3108
H8	2.2530	3.2510	1.0869	3.2092	2.0578	2.7876	4.3108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.125	C1	C2	H7	129.108
C1	C3	O5	110.348	C1	C3	H8	133.787
C2	C1	C3	102.470	C2	C1	H6	129.062
C2	N4	O5	105.596	C3	C1	H6	128.468
C3	O5	N4	109.460	N4	C2	H7	118.766
O5	C3	H8	115.865

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/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	-0.189
2	C	0.131
3	C	0.205
4	N	-0.121
5	O	-0.142
6	H	0.022
7	H	0.040
8	H	0.052

	x	y	z	Total
	2.373	1.464	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	6.033	-0.270	0.000
y	-0.270	6.740	0.000
z	0.000	0.000	2.693

<r²>	76.313
(<r²>)^1/2	8.736

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)