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	hartrees
Energy at 0K	-169.746900
Energy at 298.15K	-169.751307
HF Energy	-169.746900
Nuclear repulsion energy	74.851963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3284	2.33
2	A	3186	3073	20.30
3	A	3084	2975	32.93
4	A	1521	1467	1.39
5	A	1356	1308	23.49
6	A	1293	1247	36.60
7	A	1252	1208	13.34
8	A	1201	1158	2.02
9	A	1081	1043	8.17
10	A	968	934	16.33
11	A	921	888	32.91
12	A	791	763	6.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	-0.304	0.017
N2	-0.710	-0.473	-0.162
O3	-0.077	0.856	0.022
H4	1.165	-0.573	0.974
H5	1.316	-0.469	-0.875
H6	-1.113	-0.668	0.763

	C1	N2	O3	H4	H5	H6
C1		1.4351	1.3982	1.0959	1.0942	1.9971
N2	1.4351		1.4837	2.1949	2.1475	1.0278
O3	1.3982	1.4837		2.1191	2.1214	1.9863
H4	1.0959	2.1949	2.1191		1.8578	2.2896
H5	1.0942	2.1475	2.1214	1.8578		2.9358
H6	1.9971	1.0278	1.9863	2.2896	2.9358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.214	C1	N2	H6	107.203
C1	O3	N2	59.645	N2	C1	O3	63.141
N2	C1	H4	119.671	N2	C1	H5	115.557
O3	C1	H4	115.815	O3	C1	H5	116.141
O3	N2	H6	103.031	H4	C1	H5	116.047

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

using model chemistry: B3PW91/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	1.106
2	N	-0.113
3	O	-0.530
4	H	-0.253
5	H	-0.250
6	H	0.040

	x	y	z	Total
	1.247	-1.560	1.419	2.450
CHELPG
AIM
ESP

	x	y	z
x	4.217	0.042	-0.034
y	0.042	3.708	-0.057
z	-0.034	-0.057	3.443

<r²>	33.390
(<r²>)^1/2	5.778

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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