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	hartrees
Energy at 0K	-245.775038
Energy at 298.15K
HF Energy	-245.775038
Nuclear repulsion energy	161.174378

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'	3227	3194	0.05	109.54	0.12	0.21
2	A'	3197	3164	0.01	61.08	0.56	0.72
3	A'	3180	3147	1.05	90.74	0.39	0.56
4	A'	1549	1533	6.51	1.95	0.07	0.14
5	A'	1425	1410	25.67	22.99	0.32	0.48
6	A'	1357	1343	4.32	2.58	0.10	0.18
7	A'	1203	1191	4.66	13.26	0.19	0.32
8	A'	1122	1110	17.14	3.76	0.73	0.85
9	A'	1100	1089	5.67	10.06	0.11	0.20
10	A'	1021	1010	8.14	4.87	0.70	0.83
11	A'	901	891	8.40	2.70	0.52	0.68
12	A'	891	882	0.40	2.11	0.63	0.77
13	A'	861	852	19.58	4.79	0.12	0.22
14	A"	871	862	4.91	1.78	0.75	0.86
15	A"	820	811	0.00	0.26	0.75	0.86
16	A"	761	753	44.50	1.19	0.75	0.86
17	A"	635	628	2.12	0.47	0.75	0.86
18	A"	596	590	10.93	0.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.367
C2	0.622	-0.962
C3	0.000	1.130
N4	-0.700	-0.996
O5	-1.099	0.346
H6	2.167	0.699
H7	1.170	-1.903
H8	-0.189	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4235	1.3669	2.2847	2.2329	1.0849	2.2703	2.2613
C2	1.4235		2.1821	1.3224	2.1619	2.2677	1.0892	3.2647
C3	1.3669	2.1821		2.2381	1.3494	2.2095	3.2509	1.0873
N4	2.2847	1.3224	2.2381		1.4007	3.3301	2.0779	3.2373
O5	2.2329	2.1619	1.3494	1.4007		3.2847	3.1950	2.0653
H6	1.0849	2.2677	2.2095	3.3301	3.2847		2.7865	2.7940
H7	2.2703	1.0892	3.2509	2.0779	3.1950	2.7865		4.3230
H8	2.2613	3.2647	1.0873	3.2373	2.0653	2.7940	4.3230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.559	C1	C2	H7	128.763
C1	C3	O5	110.578	C1	C3	H8	133.941
C2	C1	C3	102.870	C2	C1	H6	128.879
C2	N4	O5	105.063	C3	C1	H6	128.251
C3	O5	N4	108.930	N4	C2	H7	118.678
O5	C3	H8	115.481

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.253
2	C	0.043
3	C	0.065
4	N	-0.148
5	O	-0.128
6	H	0.129
7	H	0.138
8	H	0.155

	x	y	z	Total
	2.302	1.465	0.000	2.729
CHELPG
AIM
ESP

	x	y	z
x	6.280	-0.196	0.000
y	-0.196	7.079	0.000
z	0.000	0.000	2.983

<r²>	77.157
(<r²>)^1/2	8.784

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)