CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-310.253186
Energy at 298.15K	-310.269119
HF Energy	-310.253186
Nuclear repulsion energy	316.334662

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	2930	71.59
2	A₁	3180	2879	46.66
3	A₁	3163	2864	35.12
4	A₁	3117	2823	85.76
5	A₁	1663	1506	0.63
6	A₁	1629	1475	4.87
7	A₁	1612	1459	0.08
8	A₁	1596	1445	0.84
9	A₁	1539	1393	0.54
10	A₁	1457	1320	3.81
11	A₁	1270	1150	7.06
12	A₁	1142	1034	14.22
13	A₁	1084	982	12.39
14	A₁	985	891	4.00
15	A₁	466	422	0.88
16	A₁	337	305	0.23
17	A₁	111	101	0.17
18	A₂	3233	2928	0.00
19	A₂	3206	2903	0.00
20	A₂	3131	2835	0.00
21	A₂	1617	1465	0.00
22	A₂	1424	1290	0.00
23	A₂	1374	1244	0.00
24	A₂	1283	1161	0.00
25	A₂	959	869	0.00
26	A₂	812	735	0.00
27	A₂	250	226	0.00
28	A₂	143	129	0.00
29	A₂	75	68	0.00
30	B₁	3234	2928	192.71
31	B₁	3207	2904	0.36
32	B₁	3136	2840	104.57
33	B₁	1617	1465	9.51
34	B₁	1430	1295	1.61
35	B₁	1385	1254	3.92
36	B₁	1306	1182	6.01
37	B₁	973	881	2.83
38	B₁	816	739	1.50
39	B₁	254	230	0.42
40	B₁	174	158	5.87
41	B₁	58	52	0.29
42	B₂	3235	2930	29.56
43	B₂	3179	2879	1.76
44	B₂	3162	2863	51.02
45	B₂	3101	2808	8.99
46	B₂	1642	1487	9.17
47	B₂	1627	1473	1.93
48	B₂	1611	1459	0.66
49	B₂	1548	1402	46.37
50	B₂	1537	1392	13.41
51	B₂	1441	1305	27.13
52	B₂	1292	1170	291.10
53	B₂	1209	1095	0.42
54	B₂	1107	1002	0.55
55	B₂	954	864	0.72
56	B₂	547	495	4.29
57	B₂	271	245	0.67

Unscaled Zero Point Vibrational Energy (zpe) 45072.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 40813.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
0.46243	0.02672	0.02598

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.342
C2	0.000	1.173	-0.407
C3	0.000	-1.173	-0.407
C4	0.000	2.362	0.537
C5	0.000	-2.362	0.537
C6	0.000	3.698	-0.204
C7	0.000	-3.698	-0.204
H8	0.878	1.208	-1.056
H9	-0.878	1.208	-1.056
H10	-0.878	-1.208	-1.056
H11	0.878	-1.208	-1.056
H12	0.872	2.291	1.182
H13	-0.872	2.291	1.182
H14	-0.872	-2.291	1.182
H15	0.872	-2.291	1.182
H16	0.000	4.528	0.495
H17	-0.878	3.799	-0.837
H18	0.878	3.799	-0.837
H19	0.000	-4.528	0.495
H20	0.878	-3.799	-0.837
H21	-0.878	-3.799	-0.837

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.3915	1.3915	2.3702	2.3702	3.7376	3.7376	2.0456	2.0456	2.0456	2.0456	2.5913	2.5913	2.5913	2.5913	4.5307	4.0731	4.0731	4.5307	4.0731	4.0731
C2	1.3915		2.3457	1.5186	3.6589	2.5330	4.8747	1.0925	1.0925	2.6194	2.6194	2.1295	2.1295	3.9094	3.9094	3.4744	2.8019	2.8019	5.7718	5.0668	5.0668
C3	1.3915	2.3457		3.6589	1.5186	4.8747	2.5330	2.6194	2.6194	1.0925	1.0925	3.9094	3.9094	2.1295	2.1295	5.7718	5.0668	5.0668	3.4744	2.8019	2.8019
C4	2.3702	1.5186	3.6589		4.7242	1.5273	6.1049	2.1544	2.1544	4.0070	4.0070	1.0865	1.0865	4.7778	4.7778	2.1664	2.1731	2.1731	6.8903	6.3730	6.3730
C5	2.3702	3.6589	1.5186	4.7242		6.1049	1.5273	4.0070	4.0070	2.1544	2.1544	4.7778	4.7778	1.0865	1.0865	6.8903	6.3730	6.3730	2.1664	2.1731	2.1731
C6	3.7376	2.5330	4.8747	1.5273	6.1049		7.3953	2.7741	2.7741	5.0561	5.0561	2.1581	2.1581	6.2084	6.2084	1.0852	1.0870	1.0870	8.2553	7.5741	7.5741
C7	3.7376	4.8747	2.5330	6.1049	1.5273	7.3953		5.0561	5.0561	2.7741	2.7741	6.2084	6.2084	2.1581	2.1581	8.2553	7.5741	7.5741	1.0852	1.0870	1.0870
H8	2.0456	1.0925	2.6194	2.1544	4.0070	2.7741	5.0561		1.7561	2.9870	2.4162	2.4860	3.0402	4.5072	4.1536	3.7682	3.1373	2.6000	6.0067	5.0117	5.3104
H9	2.0456	1.0925	2.6194	2.1544	4.0070	2.7741	5.0561	1.7561		2.4162	2.9870	3.0402	2.4860	4.1536	4.5072	3.7682	2.6000	3.1373	6.0067	5.3104	5.0117
H10	2.0456	2.6194	1.0925	4.0070	2.1544	5.0561	2.7741	2.9870	2.4162		1.7561	4.5072	4.1536	2.4860	3.0402	6.0067	5.0117	5.3104	3.7682	3.1373	2.6000
H11	2.0456	2.6194	1.0925	4.0070	2.1544	5.0561	2.7741	2.4162	2.9870	1.7561		4.1536	4.5072	3.0402	2.4860	6.0067	5.3104	5.0117	3.7682	2.6000	3.1373
H12	2.5913	2.1295	3.9094	1.0865	4.7778	2.1581	6.2084	2.4860	3.0402	4.5072	4.1536		1.7438	4.9029	4.5822	2.4971	3.0672	2.5192	6.9089	6.4156	6.6500
H13	2.5913	2.1295	3.9094	1.0865	4.7778	2.1581	6.2084	3.0402	2.4860	4.1536	4.5072	1.7438		4.5822	4.9029	2.4971	2.5192	3.0672	6.9089	6.6500	6.4156
H14	2.5913	3.9094	2.1295	4.7778	1.0865	6.2084	2.1581	4.5072	4.1536	2.4860	3.0402	4.9029	4.5822		1.7438	6.9089	6.4156	6.6500	2.4971	3.0672	2.5192
H15	2.5913	3.9094	2.1295	4.7778	1.0865	6.2084	2.1581	4.1536	4.5072	3.0402	2.4860	4.5822	4.9029	1.7438		6.9089	6.6500	6.4156	2.4971	2.5192	3.0672
H16	4.5307	3.4744	5.7718	2.1664	6.8903	1.0852	8.2553	3.7682	3.7682	6.0067	6.0067	2.4971	2.4971	6.9089	6.9089		1.7537	1.7537	9.0561	8.4782	8.4782
H17	4.0731	2.8019	5.0668	2.1731	6.3730	1.0870	7.5741	3.1373	2.6000	5.0117	5.3104	3.0672	2.5192	6.4156	6.6500	1.7537		1.7557	8.4782	7.7978	7.5976
H18	4.0731	2.8019	5.0668	2.1731	6.3730	1.0870	7.5741	2.6000	3.1373	5.3104	5.0117	2.5192	3.0672	6.6500	6.4156	1.7537	1.7557		8.4782	7.5976	7.7978
H19	4.5307	5.7718	3.4744	6.8903	2.1664	8.2553	1.0852	6.0067	6.0067	3.7682	3.7682	6.9089	6.9089	2.4971	2.4971	9.0561	8.4782	8.4782		1.7537	1.7537
H20	4.0731	5.0668	2.8019	6.3730	2.1731	7.5741	1.0870	5.0117	5.3104	3.1373	2.6000	6.4156	6.6500	3.0672	2.5192	8.4782	7.7978	7.5976	1.7537		1.7557
H21	4.0731	5.0668	2.8019	6.3730	2.1731	7.5741	1.0870	5.3104	5.0117	2.6000	3.1373	6.6500	6.4156	2.5192	3.0672	8.4782	7.5976	7.7978	1.7537	1.7557

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.993	O1	C2	H8	110.300
O1	C2	H9	110.300	O1	C3	C5	108.993
O1	C3	H10	110.300	O1	C3	H11	110.300
C2	O1	C3	114.889	C2	C4	C6	112.528
C2	C4	H12	108.519	C2	C4	H13	108.519
C3	C5	C7	112.528	C3	C5	H14	108.519
C3	C5	H15	108.519	C4	C2	H8	110.130
C4	C2	H9	110.130	C4	C6	H16	110.907
C4	C6	H17	111.339	C4	C6	H18	111.339
C5	C3	H10	110.130	C5	C3	H11	110.130
C5	C7	H19	110.907	C5	C7	H20	111.339
C5	C7	H21	111.339	C6	C4	H12	110.170
C6	C4	H13	110.170	C7	C5	H14	110.170
C7	C5	H15	110.170	H8	C2	H9	106.975
H10	C3	H11	106.975	H12	C4	H13	106.743
H14	C5	H15	106.743	H16	C6	H17	107.678
H16	C6	H18	107.678	H17	C6	H18	107.724
H19	C7	H20	107.678	H19	C7	H21	107.678
H20	C7	H21	107.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.460
2	C	0.020
3	C	0.020
4	C	-0.230
5	C	-0.230
6	C	-0.423
7	C	-0.423
8	H	0.101
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.130
13	H	0.130
14	H	0.130
15	H	0.130
16	H	0.138
17	H	0.131
18	H	0.131
19	H	0.138
20	H	0.131
21	H	0.131

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.964	0.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.697	0.000	0.000
y	0.000	-44.288	0.000
z	0.000	0.000	-46.889

Traceless
	x	y	z
x	-0.108	0.000	0.000
y	0.000	2.005	0.000
z	0.000	0.000	-1.896

Polar
3z²-r²	-3.793
x²-y²	-1.409
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.963	0.000	0.000
y	0.000	12.269	0.000
z	0.000	0.000	9.168

<r²> (average value of r²) Å²

<r²>	431.019
(<r²>)^1/2	20.761

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-310.253547
Energy at 298.15K	-310.269692
HF Energy	-310.253547
Nuclear repulsion energy	326.564534

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	2949	17.18
2	A	3228	2923	83.06
3	A	3203	2900	8.53
4	A	3173	2873	5.70
5	A	3165	2865	17.54
6	A	3138	2841	6.31
7	A	3120	2825	90.42
8	A	1660	1503	1.13
9	A	1628	1474	3.47
10	A	1614	1461	4.10
11	A	1601	1450	0.95
12	A	1588	1438	3.33
13	A	1538	1393	0.98
14	A	1498	1356	1.17
15	A	1419	1285	3.54
16	A	1378	1248	0.18
17	A	1288	1166	12.88
18	A	1246	1128	10.85
19	A	1156	1046	5.57
20	A	1037	939	8.44
21	A	990	896	4.51
22	A	951	861	0.75
23	A	810	733	0.36
24	A	512	464	0.00
25	A	353	319	0.38
26	A	288	260	0.47
27	A	171	155	0.08
28	A	119	108	0.03
29	A	48	44	0.00
30	B	3256	2949	72.15
31	B	3228	2923	56.65
32	B	3203	2900	45.97
33	B	3172	2872	66.29
34	B	3165	2866	112.49
35	B	3142	2845	77.92
36	B	3104	2811	5.96
37	B	1639	1484	3.89
38	B	1625	1472	8.47
39	B	1613	1460	4.75
40	B	1601	1449	1.21
41	B	1539	1394	18.28
42	B	1531	1387	55.50
43	B	1493	1352	19.59
44	B	1413	1279	4.76
45	B	1390	1259	5.94
46	B	1294	1172	155.40
47	B	1279	1159	74.98
48	B	1193	1081	20.72
49	B	1093	990	17.02
50	B	1005	910	1.18
51	B	924	837	0.06
52	B	844	764	1.01
53	B	531	481	1.32
54	B	342	310	0.45
55	B	240	217	2.38
56	B	179	162	4.95
57	B	81	73	1.38

Unscaled Zero Point Vibrational Energy (zpe) 45145.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 40879.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
0.17828	0.03744	0.03553

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.146
C2	0.017	1.173	0.895
C3	-0.017	-1.173	0.895
C4	0.000	2.369	-0.042
C5	0.000	-2.369	-0.042
C6	-1.267	2.455	-0.891
C7	1.267	-2.455	-0.891
H8	-0.848	1.206	1.562
H9	0.909	1.204	1.523
H10	0.848	-1.206	1.562
H11	-0.909	-1.204	1.523
H12	0.874	2.314	-0.686
H13	0.105	3.270	0.559
H14	-0.874	-2.314	-0.686
H15	-0.105	-3.270	0.559
H16	-1.235	3.320	-1.547
H17	-1.380	1.568	-1.504
H18	-2.151	2.545	-0.265
H19	1.235	-3.320	-1.547
H20	1.380	-1.568	-1.504
H21	2.151	-2.545	-0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.3925	1.3925	2.3768	2.3768	2.9507	2.9507	2.0444	2.0431	2.0444	2.0431	2.6099	3.2981	2.6099	3.2981	3.9259	2.6615	3.3574	3.9259	2.6615	3.3574
C2	1.3925		2.3472	1.5196	3.6648	2.5460	4.2330	1.0926	1.0915	2.6074	2.6280	2.1299	2.1257	3.9318	4.4584	3.4844	2.8041	2.8156	5.2572	3.8895	4.4415
C3	1.3925	2.3472		3.6648	1.5196	4.2330	2.5460	2.6074	2.6280	1.0926	1.0915	3.9318	4.4584	2.1299	2.1257	5.2572	3.8895	4.4415	3.4844	2.8041	2.8156
C4	2.3768	1.5196	3.6648		4.7388	1.5275	5.0595	2.1550	2.1527	4.0098	4.0060	1.0869	1.0880	4.8079	5.6728	2.1667	2.1642	2.1695	6.0130	4.4207	5.3691
C5	2.3768	3.6648	1.5196	4.7388		5.0595	1.5275	4.0098	4.0060	2.1550	2.1527	4.8079	5.6728	1.0869	1.0880	6.0130	4.4207	5.3691	2.1667	2.1642	2.1695
C6	2.9507	2.5460	4.2330	1.5275	5.0595		5.5246	2.7845	3.4827	4.8883	4.3986	2.1547	2.1565	4.7897	6.0191	1.0859	1.0838	1.0873	6.3271	4.8538	6.0885
C7	2.9507	4.2330	2.5460	5.0595	1.5275	5.5246		4.8883	4.3986	2.7845	3.4827	4.7897	6.0191	2.1547	2.1565	6.3271	4.8538	6.0885	1.0859	1.0838	1.0873
H8	2.0444	1.0926	2.6074	2.1550	4.0098	2.7845	4.8883		1.7576	2.9492	2.4118	3.0407	2.4852	4.1774	4.6477	3.7794	3.1326	2.6130	5.8730	4.6967	5.1385
H9	2.0431	1.0915	2.6280	2.1527	4.0060	3.4827	4.3986	1.7576		2.4118	3.0180	2.4729	2.4179	4.5212	4.6887	4.3014	3.8126	3.7895	5.4773	4.1315	4.3356
H10	2.0444	2.6074	1.0926	4.0098	2.1550	4.8883	2.7845	2.9492	2.4118		1.7576	4.1774	4.6477	3.0407	2.4852	5.8730	4.6967	5.1385	3.7794	3.1326	2.6130
H11	2.0431	2.6280	1.0915	4.0060	2.1527	4.3986	3.4827	2.4118	3.0180	1.7576		4.5212	4.6887	2.4729	2.4179	5.4773	4.1315	4.3356	4.3014	3.8126	3.7895
H12	2.6099	2.1299	3.9318	1.0869	4.8079	2.1547	4.7897	3.0407	2.4729	4.1774	4.5212		1.7475	4.9475	5.8050	2.4898	2.5108	3.0624	5.7108	3.9994	5.0420
H13	3.2981	2.1257	4.4584	1.0880	5.6728	2.1565	6.0191	2.4852	2.4179	4.6477	4.6887	1.7475		5.8050	6.5444	2.4970	3.0592	2.5091	7.0100	5.4117	6.2195
H14	2.6099	3.9318	2.1299	4.8079	1.0869	4.7897	2.1547	4.1774	4.5212	3.0407	2.4729	4.9475	5.8050		1.7475	5.7108	3.9994	5.0420	2.4898	2.5108	3.0624
H15	3.2981	4.4584	2.1257	5.6728	1.0880	6.0191	2.1565	4.6477	4.6887	2.4852	2.4179	5.8050	6.5444	1.7475		7.0100	5.4117	6.2195	2.4970	3.0592	2.5091
H16	3.9259	3.4844	5.2572	2.1667	6.0130	1.0859	6.3271	3.7794	4.3014	5.8730	5.4773	2.4898	2.4970	5.7108	7.0100		1.7583	1.7557	7.0838	5.5431	6.8922
H17	2.6615	2.8041	3.8895	2.1642	4.4207	1.0838	4.8538	3.1326	3.8126	4.6967	4.1315	2.5108	3.0592	3.9994	5.4117	1.7583		1.7561	5.5431	4.1770	5.5601
H18	3.3574	2.8156	4.4415	2.1695	5.3691	1.0873	6.0885	2.6130	3.7895	5.1385	4.3356	3.0624	2.5091	5.0420	6.2195	1.7557	1.7561		6.8922	5.5601	6.6643
H19	3.9259	5.2572	3.4844	6.0130	2.1667	6.3271	1.0859	5.8730	5.4773	3.7794	4.3014	5.7108	7.0100	2.4898	2.4970	7.0838	5.5431	6.8922		1.7583	1.7557
H20	2.6615	3.8895	2.8041	4.4207	2.1642	4.8538	1.0838	4.6967	4.1315	3.1326	3.8126	3.9994	5.4117	2.5108	3.0592	5.5431	4.1770	5.5601	1.7583		1.7561
H21	3.3574	4.4415	2.8156	5.3691	2.1695	6.0885	1.0873	5.1385	4.3356	2.6130	3.7895	5.0420	6.2195	3.0624	2.5091	6.8922	5.5601	6.6643	1.7557	1.7561

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.338	O1	C2	H8	110.126
O1	C2	H9	110.087	O1	C3	C5	109.338
O1	C3	H10	110.126	O1	C3	H11	110.087
C2	O1	C3	114.877	C2	C4	C6	113.351
C2	C4	H12	108.462	C2	C4	H13	108.077
C3	C5	C7	113.351	C3	C5	H14	108.462
C3	C5	H15	108.077	C4	C2	H8	110.105
C4	C2	H9	109.989	C4	C6	H16	110.883
C4	C6	H17	110.801	C4	C6	H18	111.013
C5	C3	H10	110.105	C5	C3	H11	109.989
C5	C7	H19	110.883	C5	C7	H20	110.801
C5	C7	H21	111.013	C6	C4	H12	109.858
C6	C4	H13	109.942	C7	C5	H14	109.858
C7	C5	H15	109.942	H8	C2	H9	107.175
H10	C3	H11	107.175	H12	C4	H13	106.930
H14	C5	H15	106.930	H16	C6	H17	108.268
H16	C6	H18	107.785	H17	C6	H18	107.966
H19	C7	H20	108.268	H19	C7	H21	107.785
H20	C7	H21	107.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.453
2	C	0.008
3	C	0.008
4	C	-0.235
5	C	-0.235
6	C	-0.407
7	C	-0.407
8	H	0.101
9	H	0.107
10	H	0.101
11	H	0.107
12	H	0.130
13	H	0.118
14	H	0.130
15	H	0.118
16	H	0.129
17	H	0.152
18	H	0.125
19	H	0.129
20	H	0.152
21	H	0.125

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.046	1.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.741	0.415	0.000
y	0.415	-44.211	0.000
z	0.000	0.000	-45.526

Traceless
	x	y	z
x	-1.873	0.415	0.000
y	0.415	1.922	0.000
z	0.000	0.000	-0.050

Polar
3z²-r²	-0.100
x²-y²	-2.530
xy	0.415
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.414	-0.465	0.000
y	-0.465	11.243	0.000
z	0.000	0.000	9.485

<r²> (average value of r²) Å²

<r²>	342.338
(<r²>)^1/2	18.502

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)