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	hartrees
Energy at 0K	-169.807347
Energy at 298.15K	-169.811781
HF Energy	-169.807347
Nuclear repulsion energy	75.490470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3459	3459	1.77
2	A	3192	3192	19.66
3	A	3099	3099	32.19
4	A	1551	1551	1.72
5	A	1377	1377	24.50
6	A	1319	1319	40.03
7	A	1275	1275	12.78
8	A	1227	1227	1.69
9	A	1102	1102	8.67
10	A	986	986	16.00
11	A	935	935	35.99
12	A	827	827	7.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.300	0.017
N2	-0.705	-0.468	-0.161
O3	-0.078	0.847	0.022
H4	1.158	-0.568	0.966
H5	1.309	-0.465	-0.866
H6	-1.113	-0.668	0.751

	C1	N2	O3	H4	H5	H6
C1		1.4261	1.3855	1.0869	1.0852	1.9908
N2	1.4261		1.4677	2.1790	2.1336	1.0193
O3	1.3855	1.4677		2.1015	2.1052	1.9746
H4	1.0869	2.1790	2.1015		1.8410	2.2832
H5	1.0852	2.1336	2.1052	1.8410		2.9196
H6	1.9908	1.0193	1.9746	2.2832	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.188	C1	N2	H6	107.841
C1	O3	N2	59.892	N2	C1	O3	62.919
N2	C1	H4	119.642	N2	C1	H5	115.679
O3	C1	H4	115.898	O3	C1	H5	116.354
O3	N2	H6	103.644	H4	C1	H5	115.900

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.246
2	N	-0.323
3	O	-0.526
4	H	0.145
5	H	0.214
6	H	0.244

	x	y	z	Total
	1.257	-1.552	1.436	2.460
CHELPG
AIM
ESP

	x	y	z
x	4.172	0.058	-0.022
y	0.058	3.684	-0.044
z	-0.022	-0.044	3.433

<r²>	32.947
(<r²>)^1/2	5.740

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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