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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-308.104827
Energy at 298.15K	-308.119991
HF Energy	-308.104827
Nuclear repulsion energy	310.423789

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3539	3122	1.56
2	A₁	3401	3000	3.92
3	A₁	3363	2967	1.31
4	A₁	3284	2896	20.51
5	A₁	1713	1511	4.12
6	A₁	1705	1504	1.08
7	A₁	1681	1483	0.36
8	A₁	1592	1405	1.02
9	A₁	1576	1390	0.09
10	A₁	1461	1289	3.31
11	A₁	1274	1124	0.07
12	A₁	1169	1031	0.21
13	A₁	1106	975	3.86
14	A₁	1019	899	4.20
15	A₁	471	416	0.01
16	A₁	327	288	0.00
17	A₁	108	96	0.21
18	A₂	3538	3121	0.00
19	A₂	3508	3095	0.00
20	A₂	3385	2986	0.00
21	A₂	1700	1500	0.00
22	A₂	1426	1258	0.00
23	A₂	1369	1208	0.00
24	A₂	1241	1095	0.00
25	A₂	975	860	0.00
26	A₂	818	721	0.00
27	A₂	233	205	0.00
28	A₂	139	122	0.00
29	A₂	79	69	0.00
30	B₁	3538	3121	4.23
31	B₁	3508	3095	1.62
32	B₁	3380	2981	30.55
33	B₁	1700	1500	8.98
34	B₁	1425	1257	0.16
35	B₁	1366	1205	2.33
36	B₁	1256	1108	4.72
37	B₁	987	871	3.46
38	B₁	821	724	8.83
39	B₁	231	203	0.08
40	B₁	149	132	4.29
41	B₁	57	50	0.05
42	B₂	3539	3122	0.38
43	B₂	3400	3000	0.36
44	B₂	3363	2967	2.90
45	B₂	3282	2895	9.78
46	B₂	1710	1509	3.24
47	B₂	1698	1498	2.42
48	B₂	1679	1481	2.84
49	B₂	1592	1404	0.00
50	B₂	1543	1361	17.24
51	B₂	1426	1258	54.52
52	B₂	1257	1108	33.51
53	B₂	1215	1071	1.35
54	B₂	1160	1023	0.06
55	B₂	988	871	4.38
56	B₂	513	452	1.74
57	B₂	258	227	0.59

Unscaled Zero Point Vibrational Energy (zpe) 47119.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 41564.0 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 PBE1PBE/STO-3G

A	B	C
0.42703	0.02598	0.02520

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.498
C2	0.000	1.174	-0.368
C3	0.000	-1.174	-0.368
C4	0.000	2.433	0.534
C5	0.000	-2.433	0.534
C6	0.000	3.733	-0.297
C7	0.000	-3.733	-0.297
H8	0.894	1.188	-1.030
H9	-0.894	1.188	-1.030
H10	-0.894	-1.188	-1.030
H11	0.894	-1.188	-1.030
H12	0.887	2.405	1.185
H13	-0.887	2.405	1.185
H14	-0.887	-2.405	1.185
H15	0.887	-2.405	1.185
H16	0.000	4.611	0.361
H17	-0.889	3.784	-0.939
H18	0.889	3.784	-0.939
H19	0.000	-4.611	0.361
H20	0.889	-3.784	-0.939
H21	-0.889	-3.784	-0.939

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		1.4589	1.4589	2.4336	2.4336	3.8168	3.8168	2.1320	2.1320	2.1320	2.1320	2.6535	2.6535	2.6535	2.6535	4.6127	4.1441	4.1441	4.6127	4.1441	4.1441
C2	1.4589		2.3474	1.5495	3.7182	2.5602	4.9071	1.1124	1.1124	2.6101	2.6101	2.1712	2.1712	4.0005	4.0005	3.5135	2.8159	2.8159	5.8301	5.0689	5.0689
C3	1.4589	2.3474		3.7182	1.5495	4.9071	2.5602	2.6101	2.6101	1.1124	1.1124	4.0005	4.0005	2.1712	2.1712	5.8301	5.0689	5.0689	3.5135	2.8159	2.8159
C4	2.4336	1.5495	3.7182		4.8667	1.5429	6.2221	2.1905	2.1905	4.0444	4.0444	1.1004	1.1004	4.9616	4.9616	2.1842	2.1873	2.1873	7.0461	6.4509	6.4509
C5	2.4336	3.7182	1.5495	4.8667		6.2221	1.5429	4.0444	4.0444	2.1905	2.1905	4.9616	4.9616	1.1004	1.1004	7.0461	6.4509	6.4509	2.1842	2.1873	2.1873
C6	3.8168	2.5602	4.9071	1.5429	6.2221		7.4658	2.7955	2.7955	5.0544	5.0544	2.1789	2.1789	6.3761	6.3761	1.0973	1.0976	1.0976	8.3695	7.5963	7.5963
C7	3.8168	4.9071	2.5602	6.2221	1.5429	7.4658		5.0544	5.0544	2.7955	2.7955	6.3761	6.3761	2.1789	2.1789	8.3695	7.5963	7.5963	1.0973	1.0976	1.0976
H8	2.1320	1.1124	2.6101	2.1905	4.0444	2.7955	5.0544		1.7879	2.9728	2.3751	2.5274	3.0918	4.5807	4.2203	3.8016	3.1510	2.5979	6.0294	4.9722	5.2823
H9	2.1320	1.1124	2.6101	2.1905	4.0444	2.7955	5.0544	1.7879		2.3751	2.9728	3.0918	2.5274	4.2203	4.5807	3.8016	2.5979	3.1510	6.0294	5.2823	4.9722
H10	2.1320	2.6101	1.1124	4.0444	2.1905	5.0544	2.7955	2.9728	2.3751		1.7879	4.5807	4.2203	2.5274	3.0918	6.0294	4.9722	5.2823	3.8016	3.1510	2.5979
H11	2.1320	2.6101	1.1124	4.0444	2.1905	5.0544	2.7955	2.3751	2.9728	1.7879		4.2203	4.5807	3.0918	2.5274	6.0294	5.2823	4.9722	3.8016	2.5979	3.1510
H12	2.6535	2.1712	4.0005	1.1004	4.9616	2.1789	6.3761	2.5274	3.0918	4.5807	4.2203		1.7740	5.1263	4.8095	2.5162	3.0930	2.5321	7.1191	6.5428	6.7797
H13	2.6535	2.1712	4.0005	1.1004	4.9616	2.1789	6.3761	3.0918	2.5274	4.2203	4.5807	1.7740		4.8095	5.1263	2.5162	2.5321	3.0930	7.1191	6.7797	6.5428
H14	2.6535	4.0005	2.1712	4.9616	1.1004	6.3761	2.1789	4.5807	4.2203	2.5274	3.0918	5.1263	4.8095		1.7740	7.1191	6.5428	6.7797	2.5162	3.0930	2.5321
H15	2.6535	4.0005	2.1712	4.9616	1.1004	6.3761	2.1789	4.2203	4.5807	3.0918	2.5274	4.8095	5.1263	1.7740		7.1191	6.7797	6.5428	2.5162	2.5321	3.0930
H16	4.6127	3.5135	5.8301	2.1842	7.0461	1.0973	8.3695	3.8016	3.8016	6.0294	6.0294	2.5162	2.5162	7.1191	7.1191		1.7788	1.7788	9.2213	8.5409	8.5409
H17	4.1441	2.8159	5.0689	2.1873	6.4509	1.0976	7.5963	3.1510	2.5979	4.9722	5.2823	3.0930	2.5321	6.5428	6.7797	1.7788		1.7786	8.5409	7.7738	7.5676
H18	4.1441	2.8159	5.0689	2.1873	6.4509	1.0976	7.5963	2.5979	3.1510	5.2823	4.9722	2.5321	3.0930	6.7797	6.5428	1.7788	1.7786		8.5409	7.5676	7.7738
H19	4.6127	5.8301	3.5135	7.0461	2.1842	8.3695	1.0973	6.0294	6.0294	3.8016	3.8016	7.1191	7.1191	2.5162	2.5162	9.2213	8.5409	8.5409		1.7788	1.7788
H20	4.1441	5.0689	2.8159	6.4509	2.1873	7.5963	1.0976	4.9722	5.2823	3.1510	2.5979	6.5428	6.7797	3.0930	2.5321	8.5409	7.7738	7.5676	1.7788		1.7786
H21	4.1441	5.0689	2.8159	6.4509	2.1873	7.5963	1.0976	5.2823	4.9722	2.5979	3.1510	6.7797	6.5428	2.5321	3.0930	8.5409	7.5676	7.7738	1.7788	1.7786

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	107.943	O1	C2	H8	111.311
O1	C2	H9	111.311	O1	C3	C5	107.943
O1	C3	H10	111.311	O1	C3	H11	111.311
C2	O1	C3	107.121	C2	C4	C6	111.768
C2	C4	H12	108.859	C2	C4	H13	108.859
C3	C5	C7	111.768	C3	C5	H14	108.859
C3	C5	H15	108.859	C4	C2	H8	109.658
C4	C2	H9	109.658	C4	C6	H16	110.509
C4	C6	H17	110.733	C4	C6	H18	110.733
C5	C3	H10	109.658	C5	C3	H11	109.658
C5	C7	H19	110.509	C5	C7	H20	110.733
C5	C7	H21	110.733	C6	C4	H12	109.911
C6	C4	H13	109.911	C7	C5	H14	109.911
C7	C5	H15	109.911	H8	C2	H9	106.955
H10	C3	H11	106.955	H12	C4	H13	107.423
H14	C5	H15	107.423	H16	C6	H17	108.273
H16	C6	H18	108.273	H17	C6	H18	108.229
H19	C7	H20	108.273	H19	C7	H21	108.273
H20	C7	H21	108.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	-0.051
3	C	-0.051
4	C	-0.143
5	C	-0.143
6	C	-0.234
7	C	-0.234
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.081
13	H	0.081
14	H	0.081
15	H	0.081
16	H	0.080
17	H	0.077
18	H	0.077
19	H	0.080
20	H	0.077
21	H	0.077

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	-1.019	1.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.483	0.000	0.000
y	0.000	-40.785	0.000
z	0.000	0.000	-43.322

Traceless
	x	y	z
x	-0.429	0.000	0.000
y	0.000	2.117	0.000
z	0.000	0.000	-1.688

Polar
3z²-r²	-3.376
x²-y²	-1.697
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	4.568	0.000	0.000
y	0.000	6.991	0.000
z	0.000	0.000	4.721

<r²> (average value of r²) Å²

<r²>	440.965
(<r²>)^1/2	20.999

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-308.104855
Energy at 298.15K	-308.120156
HF Energy	-308.104855
Nuclear repulsion energy	320.849285

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3125	0.19
2	A	3538	3121	1.73
3	A	3505	3091	0.97
4	A	3397	2997	0.20
5	A	3384	2985	0.03
6	A	3364	2967	0.63
7	A	3283	2896	21.10
8	A	1709	1507	0.52
9	A	1702	1502	2.07
10	A	1695	1495	4.25
11	A	1671	1474	0.00
12	A	1590	1402	1.68
13	A	1560	1376	0.54
14	A	1517	1338	2.89
15	A	1422	1254	1.19
16	A	1355	1195	0.03
17	A	1276	1125	3.03
18	A	1224	1080	2.09
19	A	1186	1046	1.71
20	A	1046	923	0.21
21	A	1007	889	4.01
22	A	988	871	0.57
23	A	820	723	2.00
24	A	509	449	0.07
25	A	344	303	0.20
26	A	258	228	0.28
27	A	168	148	0.09
28	A	108	95	0.03
29	A	50	44	0.00
30	B	3543	3125	1.22
31	B	3538	3121	1.69
32	B	3505	3091	1.10
33	B	3397	2996	10.42
34	B	3379	2980	23.68
35	B	3364	2967	4.12
36	B	3282	2895	9.91
37	B	1708	1506	4.85
38	B	1696	1496	1.42
39	B	1690	1490	10.46
40	B	1671	1474	1.47
41	B	1588	1401	3.41
42	B	1527	1347	2.35
43	B	1489	1314	72.59
44	B	1411	1245	0.65
45	B	1347	1188	6.06
46	B	1268	1119	14.83
47	B	1247	1100	4.08
48	B	1202	1060	13.48
49	B	1118	986	14.73
50	B	1015	895	1.59
51	B	964	850	1.35
52	B	851	751	7.22
53	B	505	445	0.66
54	B	320	282	0.83
55	B	205	181	0.75
56	B	149	132	4.33
57	B	77	68	0.82

Unscaled Zero Point Vibrational Energy (zpe) 47134.7 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 41577.5 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 PBE1PBE/STO-3G

A	B	C
0.18005	0.03587	0.03418

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.029
C2	0.004	1.174	0.895
C3	-0.004	-1.174	0.895
C4	0.000	2.434	-0.007
C5	0.000	-2.434	-0.007
C6	-1.271	2.523	-0.876
C7	1.271	-2.523	-0.876
H8	-0.888	1.186	1.560
H9	0.901	1.186	1.551
H10	0.888	-1.186	1.560
H11	-0.901	-1.186	1.551
H12	0.890	2.408	-0.654
H13	0.082	3.324	0.636
H14	-0.890	-2.408	-0.654
H15	-0.082	-3.324	0.636
H16	-1.228	3.398	-1.538
H17	-1.368	1.621	-1.493
H18	-2.166	2.609	-0.247
H19	1.228	-3.398	-1.538
H20	1.368	-1.621	-1.493
H21	2.166	-2.609	-0.247

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		1.4583	1.4583	2.4347	2.4347	2.9670	2.9670	2.1301	2.1299	2.1301	2.1299	2.6569	3.3801	2.6569	3.3801	3.9381	2.6114	3.4021	3.9381	2.6114	3.4021
C2	1.4583		2.3474	1.5500	3.7191	2.5654	4.2908	1.1124	1.1125	2.6061	2.6114	2.1699	2.1674	4.0035	4.5062	3.5186	2.7900	2.8407	5.3212	3.9214	4.5041
C3	1.4583	2.3474		3.7191	1.5500	4.2908	2.5654	2.6061	2.6114	1.1124	1.1125	4.0035	4.5062	2.1699	2.1674	5.3212	3.9214	4.5041	3.5186	2.7900	2.8407
C4	2.4347	1.5500	3.7191		4.8689	1.5423	5.1915	2.1916	2.1906	4.0434	4.0435	1.1006	1.1008	4.9662	5.7951	2.1862	2.1776	2.1864	6.1536	4.5312	5.4940
C5	2.4347	3.7191	1.5500	4.8689		5.1915	1.5423	4.0434	4.0435	2.1916	2.1906	4.9662	5.7951	1.1006	1.1008	6.1536	4.5312	5.4940	2.1862	2.1776	2.1864
C6	2.9670	2.5654	4.2908	1.5423	5.1915		5.6510	2.8052	3.5213	4.9348	4.4485	2.1755	2.1814	4.9515	6.1558	1.0975	1.0973	1.0976	6.4610	4.9526	6.2090
C7	2.9670	4.2908	2.5654	5.1915	1.5423	5.6510		4.9348	4.4485	2.8052	3.5213	4.9515	6.1558	2.1755	2.1814	6.4610	4.9526	6.2090	1.0975	1.0973	1.0976
H8	2.1301	1.1124	2.6061	2.1916	4.0434	2.8052	4.9348		1.7895	2.9627	2.3720	3.0915	2.5236	4.2211	4.6736	3.8216	3.1211	2.6310	5.9230	4.7215	5.1952
H9	2.1299	1.1125	2.6114	2.1906	4.0435	3.5213	4.4485	1.7895		2.3720	2.9798	2.5212	2.4657	4.5818	4.7064	4.3553	3.8223	3.8297	5.5374	4.1677	4.3857
H10	2.1301	2.6061	1.1124	4.0434	2.1916	4.9348	2.8052	2.9627	2.3720		1.7895	4.2211	4.6736	3.0915	2.5236	5.9230	4.7215	5.1952	3.8216	3.1211	2.6310
H11	2.1299	2.6114	1.1125	4.0435	2.1906	4.4485	3.5213	2.3720	2.9798	1.7895		4.5818	4.7064	2.5212	2.4657	5.5374	4.1677	4.3857	4.3553	3.8223	3.8297
H12	2.6569	2.1699	4.0035	1.1006	4.9662	2.1755	4.9515	3.0915	2.5212	4.2211	4.5818		1.7762	5.1351	5.9558	2.4993	2.5345	3.0898	5.8827	4.1440	5.1930
H13	3.3801	2.1674	4.5062	1.1008	5.7951	2.1814	6.1558	2.5236	2.4657	4.6736	4.7064	1.7762		5.9558	6.6505	2.5393	3.0882	2.5192	7.1570	5.5360	6.3500
H14	2.6569	4.0035	2.1699	4.9662	1.1006	4.9515	2.1755	4.2211	4.5818	3.0915	2.5212	5.1351	5.9558		1.7762	5.8827	4.1440	5.1930	2.4993	2.5345	3.0898
H15	3.3801	4.5062	2.1674	5.7951	1.1008	6.1558	2.1814	4.6736	4.7064	2.5236	2.4657	5.9558	6.6505	1.7762		7.1570	5.5360	6.3500	2.5393	3.0882	2.5192
H16	3.9381	3.5186	5.3212	2.1862	6.1536	1.0975	6.4610	3.8216	4.3553	5.9230	5.5374	2.4993	2.5393	5.8827	7.1570		1.7824	1.7805	7.2258	5.6512	7.0191
H17	2.6114	2.7900	3.9214	2.1776	4.5312	1.0973	4.9526	3.1211	3.8223	4.7215	4.1677	2.5345	3.0882	4.1440	5.5360	1.7824		1.7792	5.6512	4.2434	5.6518
H18	3.4021	2.8407	4.5041	2.1864	5.4940	1.0976	6.2090	2.6310	3.8297	5.1952	4.3857	3.0898	2.5192	5.1930	6.3500	1.7805	1.7792		7.0191	5.6518	6.7819
H19	3.9381	5.3212	3.5186	6.1536	2.1862	6.4610	1.0975	5.9230	5.5374	3.8216	4.3553	5.8827	7.1570	2.4993	2.5393	7.2258	5.6512	7.0191		1.7824	1.7805
H20	2.6114	3.9214	2.7900	4.5312	2.1776	4.9526	1.0973	4.7215	4.1677	3.1211	3.8223	4.1440	5.5360	2.5345	3.0882	5.6512	4.2434	5.6518	1.7824		1.7792
H21	3.4021	4.5041	2.8407	5.4940	2.1864	6.2090	1.0976	5.1952	4.3857	2.6310	3.8297	5.1930	6.3500	3.0898	2.5192	7.0191	5.6518	6.7819	1.7805	1.7792

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	108.024	O1	C2	H8	111.198
O1	C2	H9	111.178	O1	C3	C5	108.024
O1	C3	H10	111.198	O1	C3	H11	111.178
C2	O1	C3	107.194	C2	C4	C6	112.118
C2	C4	H12	108.714	C2	C4	H13	108.512
C3	C5	C7	112.118	C3	C5	H14	108.714
C3	C5	H15	108.512	C4	C2	H8	109.712
C4	C2	H9	109.634	C4	C6	H16	110.698
C4	C6	H17	110.031	C4	C6	H18	110.706
C5	C3	H10	109.712	C5	C3	H11	109.634
C5	C7	H19	110.698	C5	C7	H20	110.031
C5	C7	H21	110.706	C6	C4	H12	109.673
C6	C4	H13	110.121	C7	C5	H14	109.673
C7	C5	H15	110.121	H8	C2	H9	107.091
H10	C3	H11	107.091	H12	C4	H13	107.582
H14	C5	H15	107.582	H16	C6	H17	108.607
H16	C6	H18	108.416	H17	C6	H18	108.314
H19	C7	H20	108.607	H19	C7	H21	108.416
H20	C7	H21	108.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.199
2	C	-0.051
3	C	-0.051
4	C	-0.142
5	C	-0.142
6	C	-0.234
7	C	-0.234
8	H	0.065
9	H	0.066
10	H	0.065
11	H	0.066
12	H	0.080
13	H	0.076
14	H	0.080
15	H	0.076
16	H	0.077
17	H	0.086
18	H	0.075
19	H	0.077
20	H	0.086
21	H	0.075

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	0.987	0.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.982	0.137	0.000
y	0.137	-40.962	0.000
z	0.000	0.000	-42.110

Traceless
	x	y	z
x	-1.446	0.137	0.000
y	0.137	1.584	0.000
z	0.000	0.000	-0.138

Polar
3z²-r²	-0.275
x²-y²	-2.020
xy	0.137
xz	0.000
yz	0.000

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

	x	y	z
x	4.707	-0.222	0.000
y	-0.222	6.432	0.000
z	0.000	0.000	4.903

<r²> (average value of r²) Å²

<r²>	351.404
(<r²>)^1/2	18.746

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

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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