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	hartrees
Energy at 0K	-153.786263
Energy at 298.15K
HF Energy	-153.786263
Nuclear repulsion energy	75.875754

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	3122	3122	14.61	236.38	0.08	0.14
2	A₁	1548	1548	3.72	1.97	0.39	0.57
3	A₁	1329	1329	15.63	28.73	0.14	0.24
4	A₁	1162	1162	0.17	0.93	0.35	0.52
5	A₁	931	931	67.49	9.77	0.71	0.83
6	A₂	3201	3201	0.00	111.88	0.75	0.86
7	A₂	1173	1173	0.00	1.41	0.75	0.86
8	A₂	1056	1056	0.00	0.07	0.75	0.86
9	B₁	3216	3216	43.03	18.45	0.75	0.86
10	B₁	1181	1181	3.93	7.16	0.75	0.86
11	B₁	819	819	0.04	4.65	0.75	0.86
12	B₂	3114	3114	38.11	10.63	0.75	0.86
13	B₂	1504	1504	0.03	5.04	0.75	0.86
14	B₂	1163	1163	0.96	1.53	0.75	0.86
15	B₂	905	905	12.31	3.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.844
C2	0.000	0.728	-0.367
C3	0.000	-0.728	-0.367
H4	0.917	1.261	-0.587
H5	-0.917	1.261	-0.587
H6	-0.917	-1.261	-0.587
H7	0.917	-1.261	-0.587

	O1	C2	C3	H4	H5	H6	H7
O1		1.4130	1.4130	2.1156	2.1156	2.1156	2.1156
C2	1.4130		1.4564	1.0827	1.0827	2.2009	2.2009
C3	1.4130	1.4564		2.2009	2.2009	1.0827	1.0827
H4	2.1156	1.0827	2.2009		1.8336	3.1174	2.5212
H5	2.1156	1.0827	2.2009	1.8336		2.5212	3.1174
H6	2.1156	2.2009	1.0827	3.1174	2.5212		1.8336
H7	2.1156	2.2009	1.0827	2.5212	3.1174	1.8336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	58.978	O1	C2	H4	115.291
O1	C2	H5	115.291	O1	C3	C2	58.978
O1	C3	H6	115.291	O1	C3	H7	115.291
C2	O1	C3	62.043	C2	C3	H6	119.456
C2	C3	H7	119.456	C3	C2	H4	119.456
C3	C2	H5	119.456	H4	C2	H5	115.729
H6	C3	H7	115.729

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

using model chemistry: B1B95/Def2TZVPP

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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Number	Element	Mulliken
1	O	-0.320
2	C	-0.010
3	C	-0.010
4	H	0.085
5	H	0.085
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	-1.852	1.852
CHELPG
AIM
ESP

<r²>	36.083
(<r²>)^1/2	6.007

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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