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	hartrees
Energy at 0K	-168.756834
Energy at 298.15K	-168.761174
HF Energy	-168.756834
Nuclear repulsion energy	72.330061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3129	23.54
2	A	3253	3106	2.47
3	A	3153	3011	11.47
4	A	1580	1509	0.63
5	A	1366	1305	25.67
6	A	1225	1170	28.29
7	A	1186	1132	4.23
8	A	1166	1113	9.51
9	A	1055	1007	12.47
10	A	961	918	17.11
11	A	791	755	12.25
12	A	786	750	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	-0.340	0.019
N2	-0.747	-0.486	-0.159
O3	-0.051	0.903	0.015
H4	1.171	-0.611	0.966
H5	1.299	-0.547	-0.870
H6	-1.153	-0.627	0.787

	C1	N2	O3	H4	H5	H6
C1		1.4842	1.4626	1.0840	1.0806	2.0446
N2	1.4842		1.5632	2.2269	2.1662	1.0397
O3	1.4626	1.5632		2.1661	2.1697	2.0379
H4	1.0840	2.2269	2.1661		1.8415	2.3310
H5	1.0806	2.1662	2.1697	1.8415		2.9605
H6	2.0446	1.0397	2.0379	2.3310	2.9605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.294	C1	N2	H6	106.891
C1	O3	N2	58.636	N2	C1	O3	64.070
N2	C1	H4	119.429	N2	C1	H5	114.340
O3	C1	H4	115.751	O3	C1	H5	116.298
O3	N2	H6	101.146	H4	C1	H5	116.590

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

using model chemistry: B1B95/3-21G*

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	-0.047
2	N	-0.383
3	O	-0.354
4	H	0.224
5	H	0.250
6	H	0.311

	x	y	z	Total
	1.376	-1.838	1.740	2.880
CHELPG
AIM
ESP

	x	y	z
x	3.407	-0.050	-0.194
y	-0.050	2.502	-0.103
z	-0.194	-0.103	2.308

<r²>	34.706
(<r²>)^1/2	5.891

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

using model chemistry: B1B95/3-21G*

States and conformations

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