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	hartrees
Energy at 0K	-169.727963
Energy at 298.15K	-169.732388
HF Energy	-169.727963
Nuclear repulsion energy	75.305995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3457	3307	1.45
2	A	3216	3077	21.95
3	A	3116	2981	28.48
4	A	1554	1487	3.69
5	A	1364	1304	19.93
6	A	1317	1260	35.95
7	A	1269	1214	15.67
8	A	1220	1167	0.81
9	A	1097	1049	10.33
10	A	979	936	22.30
11	A	947	906	33.29
12	A	821	786	7.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	-0.297	0.017
N2	-0.702	-0.474	-0.161
O3	-0.085	0.849	0.022
H4	1.165	-0.559	0.967
H5	1.314	-0.457	-0.868
H6	-1.107	-0.675	0.756

	C1	N2	O3	H4	H5	H6
C1		1.4282	1.3905	1.0888	1.0866	1.9921
N2	1.4282		1.4717	2.1838	2.1364	1.0227
O3	1.3905	1.4717		2.1067	2.1102	1.9766
H4	1.0888	2.1838	2.1067		1.8439	2.2852
H5	1.0866	2.1364	2.1102	1.8439		2.9233
H6	1.9921	1.0227	1.9766	2.2852	2.9233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.283	C1	N2	H6	107.593
C1	O3	N2	59.787	N2	C1	O3	62.930
N2	C1	H4	119.757	N2	C1	H5	115.652
O3	C1	H4	115.829	O3	C1	H5	116.295
O3	N2	H6	103.351	H4	C1	H5	115.912

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

using model chemistry: B1B95/6-31+G**

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	-0.026
2	N	-0.327
3	O	-0.257
4	H	0.149
5	H	0.160
6	H	0.302

	x	y	z	Total
	1.378	-1.699	1.583	2.701
CHELPG
AIM
ESP

	x	y	z
x	3.820	0.026	-0.051
y	0.026	3.187	-0.082
z	-0.051	-0.082	3.028

<r²>	33.150
(<r²>)^1/2	5.758

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

using model chemistry: B1B95/6-31+G**

States and conformations

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