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	hartrees
Energy at 0K	-169.386505
Energy at 298.15K	-169.390901
HF Energy	-168.836880
Nuclear repulsion energy	74.256463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3422	2.07
2	A	3222	3222	18.44
3	A	3121	3121	28.64
4	A	1543	1543	1.73
5	A	1363	1363	22.87
6	A	1281	1281	33.11
7	A	1257	1257	9.93
8	A	1229	1229	2.31
9	A	1093	1093	8.32
10	A	980	980	16.69
11	A	916	916	31.69
12	A	742	742	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.688	-0.342	0.017
N2	-0.742	-0.446	-0.162
O3	-0.026	0.870	0.020
H4	1.133	-0.633	0.976
H5	1.288	-0.542	-0.877
H6	-1.147	-0.606	0.771

	C1	N2	O3	H4	H5	H6
C1		1.4451	1.4066	1.0967	1.0949	2.0012
N2	1.4451		1.5087	2.2016	2.1543	1.0292
O3	1.4066	1.5087		2.1254	2.1272	1.9990
H4	1.0967	2.2016	2.1254		1.8617	2.2894
H5	1.0949	2.1543	2.1272	1.8617		2.9404
H6	2.0012	1.0292	1.9990	2.2894	2.9404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.827	C1	N2	H6	106.746
C1	O3	N2	59.309	N2	C1	O3	63.864
N2	C1	H4	119.393	N2	C1	H5	115.326
O3	C1	H4	115.661	O3	C1	H5	115.944
O3	N2	H6	102.284	H4	C1	H5	116.307

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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