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	hartrees
Energy at 0K	-169.810203
Energy at 298.15K	-169.814589
HF Energy	-169.810203
Nuclear repulsion energy	74.478871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3391	3290	2.18
2	A	3175	3081	20.31
3	A	3076	2985	32.69
4	A	1523	1477	1.21
5	A	1348	1308	23.95
6	A	1272	1234	38.69
7	A	1245	1208	10.68
8	A	1203	1168	2.16
9	A	1078	1046	8.44
10	A	966	937	15.77
11	A	892	865	33.35
12	A	757	735	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	-0.328	0.017
N2	-0.729	-0.457	-0.162
O3	-0.046	0.865	0.020
H4	1.148	-0.609	0.974
H5	1.300	-0.516	-0.874
H6	-1.141	-0.631	0.764

	C1	N2	O3	H4	H5	H6
C1		1.4402	1.4041	1.0955	1.0938	2.0046
N2	1.4402		1.4995	2.1988	2.1508	1.0279
O3	1.4041	1.4995		2.1231	2.1258	1.9982
H4	1.0955	2.1988	2.1231		1.8567	2.2988
H5	1.0938	2.1508	2.1258	1.8567		2.9417
H6	2.0046	1.0279	1.9982	2.2988	2.9417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.019	C1	N2	H6	107.446
C1	O3	N2	59.361	N2	C1	O3	63.619
N2	C1	H4	119.640	N2	C1	H5	115.483
O3	C1	H4	115.734	O3	C1	H5	116.093
O3	N2	H6	102.886	H4	C1	H5	116.007

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.326
2	N	-0.051
3	O	-0.513
4	H	-0.374
5	H	-0.376
6	H	-0.012

	x	y	z	Total
	1.212	-1.647	1.425	2.493
CHELPG
AIM
ESP

	x	y	z
x	4.286	0.041	-0.033
y	0.041	3.794	-0.049
z	-0.033	-0.049	3.487

<r²>	33.732
(<r²>)^1/2	5.808

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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