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	hartrees
Energy at 0K	-193.183108
Energy at 298.15K	-193.192270
HF Energy	-193.183108
Nuclear repulsion energy	134.720238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2955	44.78
2	A'	3225	2936	45.29
3	A'	3165	2881	23.02
4	A'	3126	2846	103.32
5	A'	3108	2829	31.74
6	A'	1652	1504	1.98
7	A'	1624	1479	6.07
8	A'	1617	1472	2.04
9	A'	1607	1463	0.59
10	A'	1559	1420	37.89
11	A'	1519	1383	3.67
12	A'	1361	1239	73.66
13	A'	1277	1162	177.72
14	A'	1207	1099	7.47
15	A'	1109	1009	16.53
16	A'	939	855	12.46
17	A'	496	451	0.66
18	A'	308	280	2.70
19	A"	3234	2944	49.98
20	A"	3161	2878	80.79
21	A"	3131	2851	54.86
22	A"	1615	1470	6.47
23	A"	1598	1455	4.45
24	A"	1414	1287	2.80
25	A"	1302	1186	11.95
26	A"	1270	1156	0.00
27	A"	881	802	0.03
28	A"	278	253	2.04
29	A"	216	196	2.21
30	A"	116	105	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.252	1.295	0.000
O2	0.000	0.694	0.000
C3	0.029	-0.700	0.000
C4	-1.390	-1.224	0.000
H5	1.106	2.365	0.000
H6	1.826	1.020	0.883
H7	1.826	1.020	-0.883
H8	0.565	-1.060	-0.877
H9	0.565	-1.060	0.877
H10	-1.389	-2.308	0.000
H11	-1.923	-0.880	0.878
H12	-1.923	-0.880	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3890	2.3403	3.6509	1.0802	1.0879	1.0879	2.6052	2.6052	4.4676	3.9475	3.9475
O2	1.3890		1.3944	2.3692	2.0038	2.0540	2.0540	2.0409	2.0409	3.3082	2.6355	2.6355
C3	2.3403	1.3944		1.5126	3.2489	2.6395	2.6395	1.0892	1.0892	2.1440	2.1473	2.1473
C4	3.6509	2.3692	1.5126		4.3721	4.0198	4.0198	2.1490	2.1490	1.0839	1.0828	1.0828
H5	1.0802	2.0038	3.2489	4.3721		1.7627	1.7627	3.5768	3.5768	5.2977	4.5251	4.5251
H6	1.0879	2.0540	2.6395	4.0198	1.7627		1.7652	3.0021	2.4323	4.7108	4.2027	4.5565
H7	1.0879	2.0540	2.6395	4.0198	1.7627	1.7652		2.4323	3.0021	4.7108	4.5565	4.2027
H8	2.6052	2.0409	1.0892	2.1490	3.5768	3.0021	2.4323		1.7543	2.4790	3.0495	2.4939
H9	2.6052	2.0409	1.0892	2.1490	3.5768	2.4323	3.0021	1.7543		2.4790	2.4939	3.0495
H10	4.4676	3.3082	2.1440	1.0839	5.2977	4.7108	4.7108	2.4790	2.4790		1.7591	1.7591
H11	3.9475	2.6355	2.1473	1.0828	4.5251	4.2027	4.5565	3.0495	2.4939	1.7591		1.7557
H12	3.9475	2.6355	2.1473	1.0828	4.5251	4.5565	4.2027	2.4939	3.0495	1.7591	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.447	O2	C1	H5	107.838
O2	C1	H6	111.470	O2	C1	H7	111.470
O2	C3	C4	109.104	O2	C3	H8	109.908
O2	C3	H9	109.908	C3	C4	H10	110.223
C3	C4	H11	110.556	C3	C4	H12	110.556
C4	C3	H8	110.312	C4	C3	H9	110.312
H5	C1	H6	108.778	H5	C1	H7	108.778
H6	C1	H7	108.438	H8	C3	H9	107.280
H10	C4	H11	108.553	H10	C4	H12	108.553
H11	C4	H12	108.334

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)

using model chemistry: HF/aug-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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Number	Element	Mulliken
1	C	-0.849
2	O	-0.547
3	C	-0.141
4	C	-0.971
5	H	0.350
6	H	0.337
7	H	0.337
8	H	0.302
9	H	0.302
10	H	0.313
11	H	0.283
12	H	0.283

	x	y	z	Total
	1.053	-0.718	0.000	1.275
CHELPG
AIM
ESP

	x	y	z
x	6.556	0.704	0.000
y	0.704	6.601	0.000
z	0.000	0.000	5.676

<r²>	102.412
(<r²>)^1/2	10.120

All results from a given calculation for CH3OC2H5 (Ethane, methoxy-)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃OC₂H₅ (Ethane, methoxy-)