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	hartrees
Energy at 0K	-242.816047
Energy at 298.15K
HF Energy	-242.816047
Nuclear repulsion energy	157.824584

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'	3553	3145	24.19	56.41	0.13	0.23
2	A'	3510	3106	27.44	18.85	0.47	0.64
3	A'	3503	3100	14.35	68.33	0.52	0.69
4	A'	1678	1485	7.90	2.02	0.17	0.29
5	A'	1502	1329	31.01	14.42	0.55	0.71
6	A'	1456	1288	1.45	8.60	0.32	0.49
7	A'	1285	1137	2.67	6.53	0.23	0.37
8	A'	1197	1059	6.17	11.94	0.37	0.54
9	A'	1160	1027	1.32	3.40	0.25	0.40
10	A'	1105	978	0.57	6.86	0.64	0.78
11	A'	1032	913	10.80	5.19	0.14	0.24
12	A'	937	829	1.45	4.92	0.74	0.85
13	A'	920	814	1.64	0.12	0.73	0.85
14	A"	927	821	0.23	1.04	0.75	0.86
15	A"	888	785	1.87	1.76	0.75	0.86
16	A"	796	705	31.76	1.09	0.75	0.86
17	A"	635	562	4.75	0.05	0.75	0.86
18	A"	590	522	0.42	0.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.139	0.386
C2	0.660	-0.963
C3	0.000	1.152
N4	-0.706	-1.035
O5	-1.138	0.340
H6	2.176	0.727
H7	1.246	-1.890
H8	-0.175	2.235

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4318	1.3725	2.3292	2.2773	1.0914	2.2787	2.2684
C2	1.4318		2.2154	1.3679	2.2205	2.2700	1.0965	3.3055
C3	1.3725	2.2154		2.2984	1.3975	2.2174	3.2869	1.0976
N4	2.3292	1.3679	2.2984		1.4420	3.3779	2.1305	3.3137
O5	2.2773	2.2205	1.3975	1.4420		3.3363	3.2642	2.1257
H6	1.0914	2.2700	2.2174	3.3779	3.3363		2.7768	2.7936
H7	2.2787	1.0965	3.2869	2.1305	3.2642	2.7768		4.3630
H8	2.2684	3.3055	1.0976	3.3137	2.1257	2.7936	4.3630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.586	C1	C2	H7	128.163
C1	C3	O5	110.599	C1	C3	H8	133.066
C2	C1	C3	104.355	C2	C1	H6	127.707
C2	N4	O5	104.388	C3	C1	H6	127.938
C3	O5	N4	108.072	N4	C2	H7	119.251
O5	C3	H8	116.335

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/STO-3G

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	-0.124
2	C	-0.034
3	C	0.005
4	N	-0.114
5	O	-0.058
6	H	0.104
7	H	0.109
8	H	0.114

	x	y	z	Total
	1.884	1.417	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	3.783	-0.260	0.000
y	-0.260	4.439	0.000
z	0.000	0.000	0.816

<r²>	78.674
(<r²>)^1/2	8.870

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)