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	hartrees
Energy at 0K	-33.235684
Energy at 298.15K	-33.240048
HF Energy	-33.235684
Nuclear repulsion energy	41.858267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3286	4.38
2	A	3183	3074	42.95
3	A	3085	2980	52.33
4	A	1538	1485	3.82
5	A	1359	1313	21.15
6	A	1267	1224	33.95
7	A	1248	1205	6.67
8	A	1195	1154	2.64
9	A	1075	1038	9.87
10	A	954	921	15.23
11	A	882	852	31.97
12	A	761	735	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.330	0.016
N2	-0.739	-0.460	-0.162
O3	-0.046	0.871	0.021
H4	1.159	-0.615	0.977
H5	1.310	-0.520	-0.878
H6	-1.139	-0.634	0.775

	C1	N2	O3	H4	H5	H6
C1		1.4562	1.4146	1.1014	1.0987	2.0127
N2	1.4562		1.5121	2.2186	2.1709	1.0335
O3	1.4146	1.5121		2.1388	2.1405	2.0073
H4	1.1014	2.2186	2.1388		1.8631	2.3069
H5	1.0987	2.1709	2.1405	1.8631		2.9565
H6	2.0127	1.0335	2.0073	2.3069	2.9565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.883	C1	N2	H6	106.652
C1	O3	N2	59.565	N2	C1	O3	63.552
N2	C1	H4	119.684	N2	C1	H5	115.647
O3	C1	H4	115.884	O3	C1	H5	116.225
O3	N2	H6	102.464	H4	C1	H5	115.733

All results from a given calculation for CNOH₃ (1,2-oxaziridine)

using model chemistry: B3LYP/CEP-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	-0.304
2	N	-0.156
3	O	-0.208
4	H	0.194
5	H	0.209
6	H	0.265

	x	y	z	Total
	1.341	-1.802	1.594	2.754
CHELPG
AIM
ESP

	x	y	z
x	3.624	0.035	-0.113
y	0.035	2.928	-0.087
z	-0.113	-0.087	2.575

<r²>	29.490
(<r²>)^1/2	5.431

All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CNOH₃ (1,2-oxaziridine)