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	hartrees
Energy at 0K	-169.770397
Energy at 298.15K	-169.774706
HF Energy	-169.770397
Nuclear repulsion energy	73.360978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3238	5.92
2	A	3086	3080	23.83
3	A	2990	2984	36.84
4	A	1476	1473	1.08
5	A	1308	1305	21.19
6	A	1203	1200	35.27
7	A	1190	1188	6.29
8	A	1156	1154	3.49
9	A	1037	1035	9.23
10	A	929	928	14.28
11	A	837	835	28.09
12	A	690	689	5.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.677	-0.376	0.018
N2	-0.771	-0.424	-0.162
O3	0.017	0.884	0.018
H4	1.117	-0.684	0.981
H5	1.267	-0.610	-0.882
H6	-1.184	-0.558	0.782

	C1	N2	O3	H4	H5	H6
C1		1.4592	1.4228	1.1029	1.1011	2.0197
N2	1.4592		1.5373	2.2221	2.1694	1.0388
O3	1.4228	1.5373		2.1444	2.1464	2.0260
H4	1.1029	2.2221	2.1444		1.8699	2.3135
H5	1.1011	2.1694	2.1464	1.8699		2.9630
H6	2.0197	1.0388	2.0260	2.3135	2.9630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.622	C1	N2	H6	106.693
C1	O3	N2	58.919	N2	C1	O3	64.459
N2	C1	H4	119.640	N2	C1	H5	115.122
O3	C1	H4	115.630	O3	C1	H5	115.930
O3	N2	H6	101.965	H4	C1	H5	116.076

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

using model chemistry: BLYP/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	1.396
2	N	-0.028
3	O	-0.466
4	H	-0.436
5	H	-0.435
6	H	-0.032

	x	y	z	Total
	1.073	-1.682	1.385	2.429
CHELPG
AIM
ESP

	x	y	z
x	4.517	0.007	-0.038
y	0.007	4.025	-0.055
z	-0.038	-0.055	3.720

<r²>	34.537
(<r²>)^1/2	5.877

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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