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	hartrees
Energy at 0K	-153.626409
Energy at 298.15K
HF Energy	-153.626409
Nuclear repulsion energy	74.456381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3024	3024	19.70	279.27	0.06	0.11
2	A₁	1473	1473	2.91	2.72	0.31	0.48
3	A₁	1268	1268	13.07	30.97	0.11	0.20
4	A₁	1085	1085	0.24	2.55	0.18	0.31
5	A₁	873	873	65.88	8.12	0.73	0.85
6	A₂	3109	3109	0.00	128.58	0.75	0.86
7	A₂	1119	1119	0.00	0.79	0.75	0.86
8	A₂	998	998	0.00	0.03	0.75	0.86
9	B₁	3123	3123	46.37	30.37	0.75	0.86
10	B₁	1114	1114	2.36	3.62	0.75	0.86
11	B₁	781	781	0.08	4.17	0.75	0.86
12	B₂	3019	3019	39.23	12.85	0.75	0.86
13	B₂	1434	1434	0.10	3.83	0.75	0.86
14	B₂	1093	1093	0.39	0.50	0.75	0.86
15	B₂	818	818	11.70	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.865
C2	0.000	0.738	-0.378
C3	0.000	-0.738	-0.378
H4	0.933	1.280	-0.597
H5	-0.933	1.280	-0.597
H6	-0.933	-1.280	-0.597
H7	0.933	-1.280	-0.597

	O1	C2	C3	H4	H5	H6	H7
O1		1.4451	1.4451	2.1550	2.1550	2.1550	2.1550
C2	1.4451		1.4761	1.1007	1.1007	2.2337	2.2337
C3	1.4451	1.4761		2.2337	2.2337	1.1007	1.1007
H4	2.1550	1.1007	2.2337		1.8655	3.1672	2.5594
H5	2.1550	1.1007	2.2337	1.8655		2.5594	3.1672
H6	2.1550	2.2337	1.1007	3.1672	2.5594		1.8655
H7	2.1550	2.2337	1.1007	2.5594	3.1672	1.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	59.290	O1	C2	H4	114.991
O1	C2	H5	114.991	O1	C3	C2	59.290
O1	C3	H6	114.991	O1	C3	H7	114.991
C2	O1	C3	61.420	C2	C3	H6	119.481
C2	C3	H7	119.481	C3	C2	H4	119.481
C3	C2	H5	119.481	H4	C2	H5	115.871
H6	C3	H7	115.871

All results from a given calculation for C₂H₄O (Ethylene oxide)

using model chemistry: PBEPBE/daug-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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-1.792	1.792
CHELPG
AIM
ESP

<r²>	37.272
(<r²>)^1/2	6.105

All results from a given calculation for C2H4O (Ethylene oxide)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O (Ethylene oxide)