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	hartrees
Energy at 0K	-153.799246
Energy at 298.15K
HF Energy	-153.799246
Nuclear repulsion energy	75.727175

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	3115	3115	16.66	241.94	0.06	0.11
2	A₁	1554	1554	3.18	2.59	0.24	0.38
3	A₁	1326	1326	17.46	30.81	0.11	0.20
4	A₁	1171	1171	0.12	2.80	0.21	0.35
5	A₁	922	922	74.00	7.81	0.69	0.82
6	A₂	3192	3192	0.00	105.88	0.75	0.86
7	A₂	1182	1182	0.00	0.80	0.75	0.86
8	A₂	1061	1061	0.00	0.05	0.75	0.86
9	B₁	3207	3207	39.41	20.77	0.75	0.86
10	B₁	1185	1185	4.72	3.16	0.75	0.86
11	B₁	828	828	0.26	2.55	0.75	0.86
12	B₂	3107	3107	35.74	9.54	0.75	0.86
13	B₂	1511	1511	0.36	3.38	0.75	0.86
14	B₂	1179	1179	0.26	0.20	0.75	0.86
15	B₂	901	901	10.49	3.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.846
C2	0.000	0.730	-0.368
C3	0.000	-0.730	-0.368
H4	0.918	1.263	-0.587
H5	-0.918	1.263	-0.587
H6	-0.918	-1.263	-0.587
H7	0.918	-1.263	-0.587

	O1	C2	C3	H4	H5	H6	H7
O1		1.4161	1.4161	2.1191	2.1191	2.1191	2.1191
C2	1.4161		1.4592	1.0844	1.0844	2.2050	2.2050
C3	1.4161	1.4592		2.2050	2.2050	1.0844	1.0844
H4	2.1191	1.0844	2.2050		1.8368	3.1233	2.5261
H5	2.1191	1.0844	2.2050	1.8368		2.5261	3.1233
H6	2.1191	2.2050	1.0844	3.1233	2.5261		1.8368
H7	2.1191	2.2050	1.0844	2.5261	3.1233	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	58.988	O1	C2	H4	115.235
O1	C2	H5	115.235	O1	C3	C2	58.988
O1	C3	H6	115.235	O1	C3	H7	115.235
C2	O1	C3	62.024	C2	C3	H6	119.468
C2	C3	H7	119.468	C3	C2	H4	119.468
C3	C2	H5	119.468	H4	C2	H5	115.760
H6	C3	H7	115.760

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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	O	-0.975
2	C	-0.686
3	C	-0.686
4	H	0.587
5	H	0.587
6	H	0.587
7	H	0.587

	x	y	z	Total
	0.000	0.000	-1.871	1.871
CHELPG
AIM
ESP

<r²>	36.204
(<r²>)^1/2	6.017

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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