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	hartrees
Energy at 0K	-169.844602
Energy at 298.15K	-169.848988
HF Energy	-169.844602
Nuclear repulsion energy	74.707340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3273	2.09
2	A	3163	3053	26.09
3	A	3070	2963	32.69
4	A	1548	1494	1.86
5	A	1347	1301	19.73
6	A	1267	1223	41.18
7	A	1252	1209	7.92
8	A	1217	1175	2.08
9	A	1088	1050	11.58
10	A	972	939	17.92
11	A	887	856	34.44
12	A	759	733	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.687	-0.335	0.017
N2	-0.734	-0.447	-0.161
O3	-0.032	0.864	0.020
H4	1.134	-0.624	0.967
H5	1.288	-0.534	-0.866
H6	-1.149	-0.615	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4365	1.3984	1.0889	1.0866	2.0006
N2	1.4365		1.4976	2.1893	2.1431	1.0239
O3	1.3984	1.4976		2.1149	2.1177	1.9955
H4	1.0889	2.1893	2.1149		1.8416	2.2928
H5	1.0866	2.1431	2.1177	1.8416		2.9308
H6	2.0006	1.0239	1.9955	2.2928	2.9308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.880	C1	N2	H6	107.620
C1	O3	N2	59.358	N2	C1	O3	63.762
N2	C1	H4	119.567	N2	C1	H5	115.593
O3	C1	H4	115.929	O3	C1	H5	116.340
O3	N2	H6	103.016	H4	C1	H5	115.672

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

using model chemistry: B3LYP/TZVP

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	-0.073
2	N	-0.164
3	O	-0.230
4	H	0.117
5	H	0.133
6	H	0.216

	x	y	z	Total
	1.241	-1.771	1.557	2.665
CHELPG
AIM
ESP

	x	y	z
x	3.877	-0.030	-0.106
y	-0.030	3.176	-0.100
z	-0.106	-0.100	2.976

<r²>	33.530
(<r²>)^1/2	5.791

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

using model chemistry: B3LYP/TZVP

States and conformations

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