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	hartrees
Energy at 0K	-233.540490
Energy at 298.15K	-233.551665
HF Energy	-233.540490
Nuclear repulsion energy	190.514518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3035	28.37
2	A₁	3066	2947	8.32
3	A₁	2973	2858	112.74
4	A₁	1510	1452	1.31
5	A₁	1473	1416	4.12
6	A₁	1438	1382	4.76
7	A₁	1372	1319	0.11
8	A₁	1181	1135	24.33
9	A₁	1081	1039	13.41
10	A₁	864	830	5.55
11	A₁	438	421	0.06
12	A₁	187	180	0.50
13	A₂	3158	3035	0.00
14	A₂	3001	2884	0.00
15	A₂	1448	1391	0.00
16	A₂	1278	1228	0.00
17	A₂	1154	1109	0.00
18	A₂	811	779	0.00
19	A₂	249	239	0.00
20	A₂	103	99	0.00
21	B₁	3158	3035	45.41
22	B₁	2996	2879	139.36
23	B₁	1448	1391	11.85
24	B₁	1279	1229	4.09
25	B₁	1186	1140	13.71
26	B₁	821	790	1.28
27	B₁	255	245	1.55
28	B₁	103	99	3.40
29	B₂	3157	3035	15.41
30	B₂	3066	2947	28.11
31	B₂	2962	2847	9.32
32	B₂	1488	1431	3.35
33	B₂	1470	1413	0.41
34	B₂	1394	1339	53.02
35	B₂	1354	1302	37.43
36	B₂	1199	1152	219.73
37	B₂	1098	1056	0.13
38	B₂	957	920	4.64
39	B₂	425	408	3.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.263
C2	0.000	1.171	-0.515
C3	0.000	-1.171	-0.515
C4	0.000	2.364	0.409
C5	0.000	-2.364	0.409
H6	0.889	1.190	-1.178
H7	-0.889	1.190	-1.178
H8	0.889	-1.190	-1.178
H9	-0.889	-1.190	-1.178
H10	0.000	3.300	-0.166
H11	0.000	-3.300	-0.166
H12	-0.889	2.351	1.054
H13	0.889	2.351	1.054
H14	0.889	-2.351	1.054
H15	-0.889	-2.351	1.054

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
O1		1.4059	1.4059	2.3686	2.3686	2.0695	2.0695	2.0695	2.0695	3.3277	3.3277	2.6347	2.6347	2.6347	2.6347
C2	1.4059		2.3419	1.5092	3.6539	1.1089	1.1089	2.6087	2.6087	2.1575	4.4846	2.1551	2.1551	3.9565	3.9565
C3	1.4059	2.3419		3.6539	1.5092	2.6087	2.6087	1.1089	1.1089	4.4846	2.1575	3.9565	3.9565	2.1551	2.1551
C4	2.3686	1.5092	3.6539		4.7281	2.1647	2.1647	3.9929	3.9929	1.0983	5.6931	1.0984	1.0984	4.8408	4.8408
C5	2.3686	3.6539	1.5092	4.7281		3.9929	3.9929	2.1647	2.1647	5.6931	1.0983	4.8408	4.8408	1.0984	1.0984
H6	2.0695	1.1089	2.6087	2.1647	3.9929		1.7778	2.3809	2.9714	2.5029	4.6881	3.0803	2.5153	4.1856	4.5476
H7	2.0695	1.1089	2.6087	2.1647	3.9929	1.7778		2.9714	2.3809	2.5029	4.6881	2.5153	3.0803	4.5476	4.1856
H8	2.0695	2.6087	1.1089	3.9929	2.1647	2.3809	2.9714		1.7778	4.6881	2.5029	4.5476	4.1856	2.5153	3.0803
H9	2.0695	2.6087	1.1089	3.9929	2.1647	2.9714	2.3809	1.7778		4.6881	2.5029	4.1856	4.5476	3.0803	2.5153
H10	3.3277	2.1575	4.4846	1.0983	5.6931	2.5029	2.5029	4.6881	4.6881		6.6000	1.7831	1.7831	5.8487	5.8487
H11	3.3277	4.4846	2.1575	5.6931	1.0983	4.6881	4.6881	2.5029	2.5029	6.6000		5.8487	5.8487	1.7831	1.7831
H12	2.6347	2.1551	3.9565	1.0984	4.8408	3.0803	2.5153	4.5476	4.1856	1.7831	5.8487		1.7782	5.0262	4.7011
H13	2.6347	2.1551	3.9565	1.0984	4.8408	2.5153	3.0803	4.1856	4.5476	1.7831	5.8487	1.7782		4.7011	5.0262
H14	2.6347	3.9565	2.1551	4.8408	1.0984	4.1856	4.5476	2.5153	3.0803	5.8487	1.7831	5.0262	4.7011		1.7782
H15	2.6347	3.9565	2.1551	4.8408	1.0984	4.5476	4.1856	3.0803	2.5153	5.8487	1.7831	4.7011	5.0262	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.632	O1	C2	H6	110.202
O1	C2	H7	110.202	O1	C3	C5	108.632
O1	C3	H8	110.202	O1	C3	H9	110.202
C2	O1	C3	112.795	C2	C4	H10	110.679
C2	C4	H12	110.478	C2	C4	H13	110.478
C3	C5	H11	110.679	C3	C5	H14	110.478
C3	C5	H15	110.478	C4	C2	H6	110.614
C4	C2	H7	110.614	C5	C3	H8	110.614
C5	C3	H9	110.614	H6	C2	H7	106.575
H8	C3	H9	106.575	H10	C4	H12	108.524
H10	C4	H13	108.524	H11	C5	H14	108.524
H11	C5	H15	108.524	H12	C4	H13	108.078
H14	C5	H15	108.078

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)

using model chemistry: B1B95/cc-pVDZ

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	-0.326
2	C	0.084
3	C	0.084
4	C	-0.047
5	C	-0.047
6	H	0.009
7	H	0.009
8	H	0.009
9	H	0.009
10	H	0.028
11	H	0.028
12	H	0.041
13	H	0.041
14	H	0.041
15	H	0.041

<r²>	175.304
(<r²>)^1/2	13.240

All results from a given calculation for C4H10O (Ethoxy ethane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (Ethoxy ethane)