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	hartrees
Energy at 0K	-194.201502
Energy at 298.15K	-194.210462
HF Energy	-194.201502
Nuclear repulsion energy	134.137713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3012	21.92
2	A'	3131	3011	24.65
3	A'	3055	2938	16.31
4	A'	2983	2869	85.33
5	A'	2966	2853	40.53
6	A'	1521	1463	3.60
7	A'	1499	1441	3.69
8	A'	1492	1435	6.16
9	A'	1470	1414	0.86
10	A'	1422	1368	29.34
11	A'	1389	1336	0.49
12	A'	1240	1193	54.72
13	A'	1185	1140	140.25
14	A'	1118	1075	4.23
15	A'	1053	1013	19.30
16	A'	877	843	9.57
17	A'	468	450	0.58
18	A'	288	277	2.69
19	A"	3134	3014	24.12
20	A"	3028	2913	51.79
21	A"	2992	2878	63.86
22	A"	1481	1425	9.75
23	A"	1475	1419	4.93
24	A"	1299	1250	1.89
25	A"	1195	1149	8.96
26	A"	1165	1121	0.10
27	A"	820	789	0.56
28	A"	257	247	1.71
29	A"	207	199	1.05
30	A"	117	113	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	1.238	0.000
O2	0.009	0.711	0.000
C3	0.000	-0.696	0.000
C4	-1.428	-1.178	0.000
H5	1.222	2.324	0.000
H6	1.869	0.926	0.890
H7	1.869	0.926	-0.890
H8	0.536	-1.072	-0.885
H9	0.536	-1.072	0.885
H10	-1.460	-2.269	0.000
H11	-1.955	-0.818	0.884
H12	-1.955	-0.818	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4005	2.3341	3.6492	1.0892	1.0984	1.0984	2.5910	2.5910	4.4669	3.9553	3.9553
O2	1.4005		1.4071	2.3737	2.0188	2.0731	2.0731	2.0589	2.0589	3.3224	2.6410	2.6410
C3	2.3341	1.4071		1.5073	3.2584	2.6294	2.6294	1.1005	1.1005	2.1461	2.1491	2.1491
C4	3.6492	2.3737	1.5073		4.3925	4.0110	4.0110	2.1566	2.1566	1.0911	1.0906	1.0906
H5	1.0892	2.0188	3.2584	4.3925		1.7796	1.7796	3.5760	3.5760	5.3192	4.5551	4.5551
H6	1.0984	2.0731	2.6294	4.0110	1.7796		1.7799	2.9858	2.4013	4.6987	4.2025	4.5615
H7	1.0984	2.0731	2.6294	4.0110	1.7796	1.7799		2.4013	2.9858	4.6987	4.5615	4.2025
H8	2.5910	2.0589	1.1005	2.1566	3.5760	2.9858	2.4013		1.7692	2.4898	3.0656	2.5041
H9	2.5910	2.0589	1.1005	2.1566	3.5760	2.4013	2.9858	1.7692		2.4898	2.5041	3.0656
H10	4.4669	3.3224	2.1461	1.0911	5.3192	4.6987	4.6987	2.4898	2.4898		1.7702	1.7702
H11	3.9553	2.6410	2.1491	1.0906	4.5551	4.2025	4.5615	3.0656	2.5041	1.7702		1.7679
H12	3.9553	2.6410	2.1491	1.0906	4.5551	4.5615	4.2025	2.5041	3.0656	1.7702	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.480	O2	C1	H5	107.704
O2	C1	H6	111.547	O2	C1	H7	111.547
O2	C3	C4	109.024	O2	C3	H8	109.784
O2	C3	H9	109.784	C3	C4	H10	110.338
C3	C4	H11	110.609	C3	C4	H12	110.609
C4	C3	H8	110.617	C4	C3	H9	110.617
H5	C1	H6	108.872	H5	C1	H7	108.872
H6	C1	H7	108.237	H8	C3	H9	106.997
H10	C4	H11	108.464	H10	C4	H12	108.464
H11	C4	H12	108.285

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

using model chemistry: HSEh1PBE/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	-0.648
2	O	-0.453
3	C	-0.026
4	C	-0.707
5	H	0.259
6	H	0.256
7	H	0.256
8	H	0.209
9	H	0.209
10	H	0.228
11	H	0.208
12	H	0.208

	x	y	z	Total
	0.887	-0.724	0.000	1.145
CHELPG
AIM
ESP

	x	y	z
x	7.330	0.827	0.000
y	0.827	7.181	0.000
z	0.000	0.000	6.171

<r²>	102.727
(<r²>)^1/2	10.135

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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