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	hartrees
Energy at 0K	-194.429784
Energy at 298.15K	-194.438668
HF Energy	-194.429784
Nuclear repulsion energy	133.387131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3000	29.70
2	A'	3099	2991	27.73
3	A'	3032	2926	19.61
4	A'	2964	2861	90.77
5	A'	2946	2844	41.84
6	A'	1531	1477	1.69
7	A'	1513	1460	1.74
8	A'	1506	1454	6.75
9	A'	1474	1423	0.16
10	A'	1421	1372	22.90
11	A'	1397	1348	6.29
12	A'	1229	1187	27.50
13	A'	1136	1096	164.25
14	A'	1111	1072	4.91
15	A'	1022	986	17.21
16	A'	856	826	12.64
17	A'	451	435	0.55
18	A'	276	266	2.50
19	A"	3106	2998	30.97
20	A"	3005	2900	59.53
21	A"	2970	2867	69.75
22	A"	1495	1443	8.29
23	A"	1492	1440	2.79
24	A"	1295	1250	1.59
25	A"	1191	1149	9.47
26	A"	1161	1121	0.01
27	A"	813	785	0.31
28	A"	250	241	1.56
29	A"	201	194	0.96
30	A"	112	108	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.319	1.245	0.000
O2	0.007	0.717	0.000
C3	0.000	-0.704	0.000
C4	-1.438	-1.183	0.000
H5	1.230	2.331	0.000
H6	1.876	0.927	0.892
H7	1.876	0.927	-0.892
H8	0.535	-1.075	-0.887
H9	0.535	-1.075	0.887
H10	-1.470	-2.275	0.000
H11	-1.962	-0.820	0.885
H12	-1.962	-0.820	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.4145	2.3533	3.6735	1.0896	1.0987	1.0987	2.6043	2.6043	4.4911	3.9771	3.9771
O2	1.4145		1.4214	2.3870	2.0250	2.0820	2.0820	2.0684	2.0684	3.3370	2.6506	2.6506
C3	2.3533	1.4214		1.5154	3.2747	2.6412	2.6412	1.1003	1.1003	2.1517	2.1561	2.1561
C4	3.6735	2.3870	1.5154		4.4120	4.0286	4.0286	2.1658	2.1658	1.0924	1.0913	1.0913
H5	1.0896	2.0250	3.2747	4.4120		1.7842	1.7842	3.5873	3.5873	5.3392	4.5725	4.5725
H6	1.0987	2.0820	2.6412	4.0286	1.7842		1.7842	2.9951	2.4094	4.7166	4.2176	4.5768
H7	1.0987	2.0820	2.6412	4.0286	1.7842	1.7842		2.4094	2.9951	4.7166	4.5768	4.2176
H8	2.6043	2.0684	1.1003	2.1658	3.5873	2.9951	2.4094		1.7739	2.4998	3.0732	2.5107
H9	2.6043	2.0684	1.1003	2.1658	3.5873	2.4094	2.9951	1.7739		2.4998	2.5107	3.0732
H10	4.4911	3.3370	2.1517	1.0924	5.3392	4.7166	4.7166	2.4998	2.4998		1.7728	1.7728
H11	3.9771	2.6506	2.1561	1.0913	4.5725	4.2176	4.5768	3.0732	2.5107	1.7728		1.7708
H12	3.9771	2.6506	2.1561	1.0913	4.5725	4.5768	4.2176	2.5107	3.0732	1.7728	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.161	O2	C1	H5	107.225
O2	C1	H6	111.255	O2	C1	H7	111.255
O2	C3	C4	108.700	O2	C3	H8	109.561
O2	C3	H9	109.561	C3	C4	H10	110.136
C3	C4	H11	110.556	C3	C4	H12	110.556
C4	C3	H8	110.789	C4	C3	H9	110.789
H5	C1	H6	109.243	H5	C1	H7	109.243
H6	C1	H7	108.582	H8	C3	H9	107.425
H10	C4	H11	108.543	H10	C4	H12	108.543
H11	C4	H12	108.444

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

using model chemistry: TPSSh/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	-0.307
2	O	-0.490
3	C	0.159
4	C	-0.314
5	H	0.131
6	H	0.158
7	H	0.158
8	H	0.096
9	H	0.096
10	H	0.101
11	H	0.106
12	H	0.106

	x	y	z	Total
	0.898	-0.737	0.000	1.162
CHELPG
AIM
ESP

	x	y	z
x	7.477	0.877	0.000
y	0.877	7.315	0.000
z	0.000	0.000	6.230

<r²>	103.671
(<r²>)^1/2	10.182

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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