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	hartrees
Energy at 0K	-169.865630
Energy at 298.15K	-169.870024
HF Energy	-169.865630
Nuclear repulsion energy	74.882974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3296	1.90
2	A	3158	3060	20.74
3	A	3069	2974	33.62
4	A	1541	1493	1.31
5	A	1359	1317	24.05
6	A	1273	1233	42.32
7	A	1258	1218	7.69
8	A	1224	1186	1.85
9	A	1095	1061	8.51
10	A	977	946	16.56
11	A	895	868	34.04
12	A	763	739	6.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	-0.334	0.017
N2	-0.732	-0.445	-0.161
O3	-0.033	0.862	0.020
H4	1.132	-0.622	0.966
H5	1.286	-0.532	-0.865
H6	-1.148	-0.617	0.756

	C1	N2	O3	H4	H5	H6
C1		1.4334	1.3952	1.0867	1.0850	1.9976
N2	1.4334		1.4932	2.1844	2.1390	1.0213
O3	1.3952	1.4932		2.1097	2.1131	1.9927
H4	1.0867	2.1844	2.1097		1.8393	2.2894
H5	1.0850	2.1390	2.1131	1.8393		2.9259
H6	1.9976	1.0213	1.9927	2.2894	2.9259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.901	C1	N2	H6	107.755
C1	O3	N2	59.389	N2	C1	O3	63.710
N2	C1	H4	119.550	N2	C1	H5	115.590
O3	C1	H4	115.879	O3	C1	H5	116.299
O3	N2	H6	103.231	H4	C1	H5	115.758

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

using model chemistry: B3LYP/aug-cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	-0.188
2	N	-0.320
3	O	-0.538
4	H	0.353
5	H	0.415
6	H	0.278

	x	y	z	Total
	1.180	-1.647	1.417	2.472
CHELPG
AIM
ESP

	x	y	z
x	4.282	0.051	-0.025
y	0.051	3.814	-0.043
z	-0.025	-0.043	3.510

<r²>	33.448
(<r²>)^1/2	5.783

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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