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	hartrees
Energy at 0K	-246.135395
Energy at 298.15K
HF Energy	-246.135395
Nuclear repulsion energy	162.374146

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'	3284	3284	0.04	121.84	0.10	0.19
2	A'	3261	3261	0.07	56.74	0.63	0.77
3	A'	3239	3239	1.00	89.95	0.35	0.52
4	A'	1600	1600	10.32	2.38	0.07	0.13
5	A'	1463	1463	30.77	35.28	0.23	0.37
6	A'	1404	1404	6.78	2.60	0.12	0.22
7	A'	1252	1252	5.79	13.74	0.13	0.23
8	A'	1152	1152	22.13	4.66	0.36	0.53
9	A'	1121	1121	10.52	10.45	0.10	0.18
10	A'	1044	1044	6.46	2.63	0.58	0.73
11	A'	937	937	10.62	3.56	0.65	0.79
12	A'	922	922	1.39	1.02	0.58	0.74
13	A'	875	875	24.39	5.67	0.17	0.29
14	A"	921	921	5.41	0.96	0.75	0.86
15	A"	884	884	0.23	0.17	0.75	0.86
16	A"	786	786	60.56	0.04	0.75	0.86
17	A"	650	650	2.75	0.15	0.75	0.86
18	A"	610	610	12.94	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.615	-0.960
C3	0.000	1.124
N4	-0.690	-0.991
O5	-1.090	0.345
H6	2.146	0.693
H7	1.159	-1.891
H8	-0.177	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4206	1.3539	2.2639	2.2128	1.0746	2.2583	2.2355
C2	1.4206		2.1731	1.3047	2.1472	2.2535	1.0785	3.2443
C3	1.3539	2.1731		2.2245	1.3404	2.1889	3.2305	1.0765
N4	2.2639	1.3047	2.2245		1.3943	3.2979	2.0563	3.2180
O5	2.2128	2.1472	1.3404	1.3943		3.2552	3.1718	2.0557
H6	1.0746	2.2535	2.1889	3.2979	3.2552		2.7665	2.7611
H7	2.2583	1.0785	3.2305	2.0563	3.1718	2.7665		4.2906
H8	2.2355	3.2443	1.0765	3.2180	2.0557	2.7611	4.2906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.271	C1	C2	H7	128.760
C1	C3	O5	110.426	C1	C3	H8	133.463
C2	C1	C3	103.089	C2	C1	H6	128.618
C2	N4	O5	105.369	C3	C1	H6	128.294
C3	O5	N4	108.845	N4	C2	H7	118.968
O5	C3	H8	116.111

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.184
2	C	-0.039
3	C	0.036
4	N	-0.116
5	O	-0.125
6	H	0.139
7	H	0.135
8	H	0.154

	x	y	z	Total
	2.583	1.512	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	6.765	-0.170	0.000
y	-0.170	7.395	0.000
z	0.000	0.000	4.005

<r²>	76.771
(<r²>)^1/2	8.762

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)