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	hartrees
Energy at 0K	-168.892921
Energy at 298.15K	-168.897445
HF Energy	-168.892921
Nuclear repulsion energy	76.686459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3372	3.22
2	A	3330	3026	25.61
3	A	3241	2944	39.87
4	A	1680	1527	4.23
5	A	1472	1338	30.10
6	A	1430	1299	56.12
7	A	1389	1262	13.96
8	A	1361	1236	0.11
9	A	1206	1095	7.19
10	A	1066	969	20.13
11	A	1002	910	55.94
12	A	917	833	10.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.282	0.017
N2	-0.683	-0.469	-0.159
O3	-0.096	0.829	0.024
H4	1.155	-0.542	0.956
H5	1.313	-0.427	-0.853
H6	-1.107	-0.689	0.721

	C1	N2	O3	H4	H5	H6
C1		1.4047	1.3655	1.0766	1.0749	1.9797
N2	1.4047		1.4360	2.1513	2.1137	1.0011
O3	1.3655	1.4360		2.0771	2.0811	1.9526
H4	1.0766	2.1513	2.0771		1.8195	2.2791
H5	1.0749	2.1137	2.0811	1.8195		2.8985
H6	1.9797	1.0011	1.9526	2.2791	2.8985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.449	C1	N2	H6	109.605
C1	O3	N2	60.124	N2	C1	O3	62.427
N2	C1	H4	119.641	N2	C1	H5	116.320
O3	C1	H4	116.037	O3	C1	H5	116.521
O3	N2	H6	105.085	H4	C1	H5	115.490

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

using model chemistry: HF/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	-0.195
2	N	-0.315
3	O	-0.562
4	H	0.359
5	H	0.434
6	H	0.279

	x	y	z	Total
	1.382	-1.708	1.485	2.652
CHELPG
AIM
ESP

	x	y	z
x	3.877	0.103	-0.023
y	0.103	3.421	-0.032
z	-0.023	-0.032	3.073

<r²>	32.290
(<r²>)^1/2	5.682

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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