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	hartrees
Energy at 0K	-194.214366
Energy at 298.15K	-194.223265
HF Energy	-194.214366
Nuclear repulsion energy	132.076690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3039	26.33
2	A'	3154	3020	27.75
3	A'	3067	2937	17.75
4	A'	3004	2877	77.49
5	A'	2988	2862	38.12
6	A'	1569	1503	1.87
7	A'	1547	1482	1.37
8	A'	1541	1476	15.34
9	A'	1500	1437	0.45
10	A'	1457	1395	19.71
11	A'	1429	1368	16.76
12	A'	1226	1174	23.32
13	A'	1137	1089	28.13
14	A'	1124	1076	93.23
15	A'	1036	993	14.70
16	A'	847	811	11.84
17	A'	461	441	1.01
18	A'	279	267	4.32
19	A"	3164	3030	29.76
20	A"	3065	2935	71.29
21	A"	3027	2899	72.68
22	A"	1526	1462	11.67
23	A"	1525	1461	4.96
24	A"	1312	1257	0.16
25	A"	1203	1152	10.15
26	A"	1163	1114	0.04
27	A"	853	817	1.46
28	A"	254	243	2.76
29	A"	202	194	1.67
30	A"	111	107	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.318	1.290	0.000
O2	0.000	0.711	0.000
C3	0.008	-0.736	0.000
C4	-1.435	-1.202	0.000
H5	1.180	2.372	0.000
H6	1.890	0.997	0.894
H7	1.890	0.997	-0.894
H8	0.544	-1.108	-0.889
H9	0.544	-1.108	0.889
H10	-1.488	-2.296	0.000
H11	-1.955	-0.826	0.886
H12	-1.955	-0.826	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4397	2.4130	3.7128	1.0908	1.1004	1.1004	2.6716	2.6716	4.5531	3.9970	3.9970
O2	1.4397		1.4476	2.3909	2.0374	2.1100	2.1100	2.0963	2.0963	3.3549	2.6400	2.6400
C3	2.4130	1.4476		1.5156	3.3220	2.7102	2.7102	1.1026	1.1026	2.1607	2.1554	2.1554
C4	3.7128	2.3909	1.5156		4.4280	4.0847	4.0847	2.1712	2.1712	1.0955	1.0941	1.0941
H5	1.0908	2.0374	3.3220	4.4280		1.7867	1.7867	3.6472	3.6472	5.3764	4.5652	4.5652
H6	1.1004	2.1100	2.7102	4.0847	1.7867		1.7870	3.0690	2.4982	4.8011	4.2551	4.6123
H7	1.1004	2.1100	2.7102	4.0847	1.7867	1.7870		2.4982	3.0690	4.8011	4.6123	4.2551
H8	2.6716	2.0963	1.1026	2.1712	3.6472	3.0690	2.4982		1.7783	2.5161	3.0782	2.5147
H9	2.6716	2.0963	1.1026	2.1712	3.6472	2.4982	3.0690	1.7783		2.5161	2.5147	3.0782
H10	4.5531	3.3549	2.1607	1.0955	5.3764	4.8011	4.8011	2.5161	2.5161		1.7786	1.7786
H11	3.9970	2.6400	2.1554	1.0941	4.5652	4.2551	4.6123	3.0782	2.5147	1.7786		1.7724
H12	3.9970	2.6400	2.1554	1.0941	4.5652	4.6123	4.2551	2.5147	3.0782	1.7786	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.386	O2	C1	H5	106.430
O2	C1	H6	111.639	O2	C1	H7	111.639
O2	C3	C4	107.563	O2	C3	H8	109.833
O2	C3	H9	109.833	C3	C4	H10	110.662
C3	C4	H11	110.319	C3	C4	H12	110.319
C4	C3	H8	111.066	C4	C3	H9	111.066
H5	C1	H6	109.247	H5	C1	H7	109.247
H6	C1	H7	108.583	H8	C3	H9	107.486
H10	C4	H11	108.644	H10	C4	H12	108.644
H11	C4	H12	108.186

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

using model chemistry: B3PW91/6-31G

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	-0.218
2	O	-0.525
3	C	-0.052
4	C	-0.481
5	H	0.182
6	H	0.147
7	H	0.147
8	H	0.144
9	H	0.144
10	H	0.155
11	H	0.178
12	H	0.178

	x	y	z	Total
	1.281	-0.882	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	5.677	0.743	0.000
y	0.743	5.929	0.000
z	0.000	0.000	4.928

<r²>	105.049
(<r²>)^1/2	10.249

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

using model chemistry: B3PW91/6-31G

States and conformations

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