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	hartrees
Energy at 0K	-169.660733
Energy at 298.15K	-169.665091
HF Energy	-169.660733
Nuclear repulsion energy	74.315159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3246	6.18
2	A	3072	3051	29.49
3	A	2985	2965	37.71
4	A	1485	1475	1.72
5	A	1331	1322	23.34
6	A	1236	1227	32.79
7	A	1213	1205	9.84
8	A	1158	1150	2.36
9	A	1050	1043	9.59
10	A	935	928	15.12
11	A	885	879	24.45
12	A	751	746	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.330	0.016
N2	-0.736	-0.454	-0.163
O3	-0.040	0.867	0.021
H4	1.146	-0.622	0.973
H5	1.297	-0.530	-0.876
H6	-1.130	-0.631	0.777

	C1	N2	O3	H4	H5	H6
C1		1.4458	1.4037	1.0976	1.0958	1.9985
N2	1.4458		1.5042	2.2043	2.1560	1.0345
O3	1.4037	1.5042		2.1283	2.1319	2.0007
H4	1.0976	2.2043	2.1283		1.8568	2.2844
H5	1.0958	2.1560	2.1319	1.8568		2.9384
H6	1.9985	1.0345	2.0007	2.2844	2.9384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.786	C1	N2	H6	106.185
C1	O3	N2	59.509	N2	C1	O3	63.705
N2	C1	H4	119.520	N2	C1	H5	115.366
O3	C1	H4	116.075	O3	C1	H5	116.530
O3	N2	H6	102.436	H4	C1	H5	115.676

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.042
2	N	-0.131
3	O	-0.214
4	H	0.070
5	H	0.084
6	H	0.148

	x	y	z	Total
	1.089	-1.512	1.379	2.318
CHELPG
AIM
ESP

	x	y	z
x	4.015	-0.031	-0.104
y	-0.031	3.295	-0.104
z	-0.104	-0.104	3.184

<r²>	33.646
(<r²>)^1/2	5.800

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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