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 M06-2X/6-31+G**

	hartrees
Energy at 0K	-312.146612
Energy at 298.15K	-312.162114
HF Energy	-312.146612
Nuclear repulsion energy	315.122887

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2996	37.29
2	A₁	3080	2932	48.20
3	A₁	3061	2914	16.98
4	A₁	2997	2853	93.92
5	A₁	1539	1465	2.21
6	A₁	1515	1443	8.54
7	A₁	1501	1429	0.01
8	A₁	1468	1398	0.00
9	A₁	1419	1351	2.41
10	A₁	1341	1277	2.89
11	A₁	1189	1132	5.03
12	A₁	1092	1040	12.46
13	A₁	1040	990	14.60
14	A₁	932	888	6.81
15	A₁	443	422	0.96
16	A₁	323	308	0.40
17	A₁	105	100	0.20
18	A₂	3140	2989	0.00
19	A₂	3118	2968	0.00
20	A₂	3027	2882	0.00
21	A₂	1510	1438	0.00
22	A₂	1318	1255	0.00
23	A₂	1270	1209	0.00
24	A₂	1179	1123	0.00
25	A₂	894	851	0.00
26	A₂	762	725	0.00
27	A₂	230	219	0.00
28	A₂	132	125	0.00
29	A₂	75	71	0.00
30	B₁	3140	2990	115.69
31	B₁	3118	2969	0.82
32	B₁	3024	2879	106.10
33	B₁	1510	1438	17.78
34	B₁	1325	1262	1.65
35	B₁	1280	1219	4.00
36	B₁	1199	1142	5.52
37	B₁	908	865	2.97
38	B₁	765	728	1.95
39	B₁	235	224	0.62
40	B₁	149	142	6.14
41	B₁	55	53	0.26
42	B₂	3146	2996	21.53
43	B₂	3079	2932	2.61
44	B₂	3060	2914	37.48
45	B₂	2988	2845	12.89
46	B₂	1521	1448	12.34
47	B₂	1512	1440	0.72
48	B₂	1500	1428	1.73
49	B₂	1422	1354	14.74
50	B₂	1416	1348	36.02
51	B₂	1328	1265	8.16
52	B₂	1214	1156	241.77
53	B₂	1136	1082	2.00
54	B₂	1071	1020	0.08
55	B₂	909	866	2.19
56	B₂	522	497	5.29
57	B₂	252	240	0.85

Unscaled Zero Point Vibrational Energy (zpe) 42813.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 40767.3 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 M06-2X/6-31+G**

A	B	C
0.45022	0.02667	0.02591

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.175	-0.381
C3	0.000	-1.175	-0.381
C4	0.000	2.382	0.539
C5	0.000	-2.382	0.539
C6	0.000	3.690	-0.248
C7	0.000	-3.690	-0.248
H8	0.889	1.193	-1.034
H9	-0.889	1.193	-1.034
H10	-0.889	-1.193	-1.034
H11	0.889	-1.193	-1.034
H12	0.880	2.325	1.188
H13	-0.880	2.325	1.188
H14	-0.880	-2.325	1.188
H15	0.880	-2.325	1.188
H16	0.000	4.554	0.421
H17	-0.884	3.765	-0.890
H18	0.884	3.765	-0.890
H19	0.000	-4.554	0.421
H20	0.884	-3.765	-0.890
H21	-0.884	-3.765	-0.890

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		1.4095	1.4095	2.3860	2.3860	3.7466	3.7466	2.0656	2.0656	2.0656	2.0656	2.6086	2.6086	2.6086	2.6086	4.5545	4.0765	4.0765	4.5545	4.0765	4.0765
C2	1.4095		2.3495	1.5175	3.6736	2.5192	4.8670	1.1036	1.1036	2.6126	2.6126	2.1355	2.1355	3.9351	3.9351	3.4734	2.7842	2.7842	5.7849	5.0442	5.0442
C3	1.4095	2.3495		3.6736	1.5175	4.8670	2.5192	2.6126	2.6126	1.1036	1.1036	3.9351	3.9351	2.1355	2.1355	5.7849	5.0442	5.0442	3.4734	2.7842	2.7842
C4	2.3860	1.5175	3.6736		4.7637	1.5272	6.1231	2.1629	2.1629	4.0060	4.0060	1.0954	1.0954	4.8323	4.8323	2.1758	2.1765	2.1765	6.9373	6.3726	6.3726
C5	2.3860	3.6736	1.5175	4.7637		6.1231	1.5272	4.0060	4.0060	2.1629	2.1629	4.8323	4.8323	1.0954	1.0954	6.9373	6.3726	6.3726	2.1758	2.1765	2.1765
C6	3.7466	2.5192	4.8670	1.5272	6.1231		7.3808	2.7647	2.7647	5.0259	5.0259	2.1688	2.1688	6.2470	6.2470	1.0928	1.0951	1.0951	8.2719	7.5352	7.5352
C7	3.7466	4.8670	2.5192	6.1231	1.5272	7.3808		5.0259	5.0259	2.7647	2.7647	6.2470	6.2470	2.1688	2.1688	8.2719	7.5352	7.5352	1.0928	1.0951	1.0951
H8	2.0656	1.1036	2.6126	2.1629	4.0060	2.7647	5.0259		1.7781	2.9763	2.3867	2.4943	3.0581	4.5222	4.1617	3.7688	3.1274	2.5759	5.9954	4.9607	5.2682
H9	2.0656	1.1036	2.6126	2.1629	4.0060	2.7647	5.0259	1.7781		2.3867	2.9763	3.0581	2.4943	4.1617	4.5222	3.7688	2.5759	3.1274	5.9954	5.2682	4.9607
H10	2.0656	2.6126	1.1036	4.0060	2.1629	5.0259	2.7647	2.9763	2.3867		1.7781	4.5222	4.1617	2.4943	3.0581	5.9954	4.9607	5.2682	3.7688	3.1274	2.5759
H11	2.0656	2.6126	1.1036	4.0060	2.1629	5.0259	2.7647	2.3867	2.9763	1.7781		4.1617	4.5222	3.0581	2.4943	5.9954	5.2682	4.9607	3.7688	2.5759	3.1274
H12	2.6086	2.1355	3.9351	1.0954	4.8323	2.1688	6.2470	2.4943	3.0581	4.5222	4.1617		1.7605	4.9721	4.6500	2.5168	3.0834	2.5284	6.9779	6.4350	6.6726
H13	2.6086	2.1355	3.9351	1.0954	4.8323	2.1688	6.2470	3.0581	2.4943	4.1617	4.5222	1.7605		4.6500	4.9721	2.5168	2.5284	3.0834	6.9779	6.6726	6.4350
H14	2.6086	3.9351	2.1355	4.8323	1.0954	6.2470	2.1688	4.5222	4.1617	2.4943	3.0581	4.9721	4.6500		1.7605	6.9779	6.4350	6.6726	2.5168	3.0834	2.5284
H15	2.6086	3.9351	2.1355	4.8323	1.0954	6.2470	2.1688	4.1617	4.5222	3.0581	2.4943	4.6500	4.9721	1.7605		6.9779	6.6726	6.4350	2.5168	2.5284	3.0834
H16	4.5545	3.4734	5.7849	2.1758	6.9373	1.0928	8.2719	3.7688	3.7688	5.9954	5.9954	2.5168	2.5168	6.9779	6.9779		1.7670	1.7670	9.1088	8.4685	8.4685
H17	4.0765	2.7842	5.0442	2.1765	6.3726	1.0951	7.5352	3.1274	2.5759	4.9607	5.2682	3.0834	2.5284	6.4350	6.6726	1.7670		1.7690	8.4685	7.7354	7.5304
H18	4.0765	2.7842	5.0442	2.1765	6.3726	1.0951	7.5352	2.5759	3.1274	5.2682	4.9607	2.5284	3.0834	6.6726	6.4350	1.7670	1.7690		8.4685	7.5304	7.7354
H19	4.5545	5.7849	3.4734	6.9373	2.1758	8.2719	1.0928	5.9954	5.9954	3.7688	3.7688	6.9779	6.9779	2.5168	2.5168	9.1088	8.4685	8.4685		1.7670	1.7670
H20	4.0765	5.0442	2.7842	6.3726	2.1765	7.5352	1.0951	4.9607	5.2682	3.1274	2.5759	6.4350	6.6726	3.0834	2.5284	8.4685	7.7354	7.5304	1.7670		1.7690
H21	4.0765	5.0442	2.7842	6.3726	2.1765	7.5352	1.0951	5.2682	4.9607	2.5759	3.1274	6.6726	6.4350	2.5284	3.0834	8.4685	7.5304	7.7354	1.7670	1.7690

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	109.151	O1	C2	H8	109.959
O1	C2	H9	109.959	O1	C3	C5	109.151
O1	C3	H10	109.959	O1	C3	H11	109.959
C2	O1	C3	112.910	C2	C4	C6	111.660
C2	C4	H12	108.545	C2	C4	H13	108.545
C3	C5	C7	111.660	C3	C5	H14	108.545
C3	C5	H15	108.545	C4	C2	H8	110.213
C4	C2	H9	110.213	C4	C6	H16	111.209
C4	C6	H17	111.128	C4	C6	H18	111.128
C5	C3	H10	110.213	C5	C3	H11	110.213
C5	C7	H19	111.209	C5	C7	H20	111.128
C5	C7	H21	111.128	C6	C4	H12	110.496
C6	C4	H13	110.496	C7	C5	H14	110.496
C7	C5	H15	110.496	H8	C2	H9	107.330
H10	C3	H11	107.330	H12	C4	H13	106.952
H14	C5	H15	106.952	H16	C6	H17	107.734
H16	C6	H18	107.734	H17	C6	H18	107.741
H19	C7	H20	107.734	H19	C7	H21	107.734
H20	C7	H21	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.388
2	C	-0.102
3	C	-0.102
4	C	-0.194
5	C	-0.194
6	C	-0.568
7	C	-0.568
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.163
17	H	0.155
18	H	0.155
19	H	0.163
20	H	0.155
21	H	0.155

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	-1.038	1.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.561	0.000	0.000
y	0.000	-43.886	0.000
z	0.000	0.000	-48.170

Traceless
	x	y	z
x	-0.533	0.000	0.000
y	0.000	3.479	0.000
z	0.000	0.000	-2.946

Polar
3z²-r²	-5.893
x²-y²	-2.675
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	9.973	0.000	0.000
y	0.000	13.736	0.000
z	0.000	0.000	10.498

<r²> (average value of r²) Å²

<r²>	432.513
(<r²>)^1/2	20.797

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-312.147409
Energy at 298.15K	-312.163144
HF Energy	-312.147409
Nuclear repulsion energy	326.093316

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3013	4.24
2	A	3142	2992	55.08
3	A	3114	2965	9.87
4	A	3072	2925	6.24
5	A	3068	2922	6.42
6	A	3036	2891	9.26
7	A	2999	2856	99.09
8	A	1535	1462	3.62
9	A	1518	1445	4.78
10	A	1503	1431	6.99
11	A	1487	1416	0.81
12	A	1460	1390	2.21
13	A	1421	1353	2.49
14	A	1379	1313	0.02
15	A	1316	1253	3.83
16	A	1275	1214	0.20
17	A	1188	1132	11.77
18	A	1154	1098	10.59
19	A	1106	1053	6.58
20	A	971	925	8.33
21	A	926	881	5.85
22	A	918	874	0.18
23	A	758	721	0.29
24	A	488	465	0.01
25	A	339	322	0.39
26	A	274	261	0.54
27	A	164	156	0.09
28	A	110	105	0.05
29	A	49	47	0.00
30	B	3164	3013	42.60
31	B	3142	2992	28.24
32	B	3113	2965	28.52
33	B	3072	2925	84.00
34	B	3068	2921	41.74
35	B	3033	2888	93.21
36	B	2991	2848	17.28
37	B	1518	1445	0.61
38	B	1515	1443	15.21
39	B	1501	1430	10.78
40	B	1487	1416	5.61
41	B	1421	1353	14.88
42	B	1407	1340	40.99
43	B	1375	1309	12.46
44	B	1308	1246	5.98
45	B	1287	1226	8.56
46	B	1213	1155	179.85
47	B	1184	1127	13.84
48	B	1117	1064	10.12
49	B	1038	988	24.58
50	B	937	892	1.39
51	B	898	855	0.46
52	B	790	752	2.21
53	B	506	482	1.41
54	B	326	311	0.51
55	B	225	214	1.74
56	B	157	149	4.88
57	B	72	68	1.91

Unscaled Zero Point Vibrational Energy (zpe) 42897.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 40847.2 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 M06-2X/6-31+G**

A	B	C
0.17675	0.03783	0.03576

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.124
C2	0.010	1.177	0.903
C3	-0.010	-1.177	0.903
C4	0.000	2.379	-0.024
C5	0.000	-2.379	-0.024
C6	-1.246	2.424	-0.906
C7	1.246	-2.424	-0.906
H8	-0.878	1.195	1.559
H9	0.903	1.190	1.548
H10	0.878	-1.195	1.559
H11	-0.903	-1.190	1.548
H12	0.902	2.347	-0.646
H13	0.065	3.285	0.590
H14	-0.902	-2.347	-0.646
H15	-0.065	-3.285	0.590
H16	-1.240	3.304	-1.555
H17	-1.301	1.532	-1.534
H18	-2.154	2.462	-0.294
H19	1.240	-3.304	-1.555
H20	1.301	-1.532	-1.534
H21	2.154	-2.462	-0.294

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		1.4107	1.4107	2.3840	2.3840	2.9137	2.9137	2.0629	2.0634	2.0629	2.0634	2.6300	3.3185	2.6300	3.3185	3.9084	2.6055	3.2974	3.9084	2.6055	3.2974
C2	1.4107		2.3531	1.5187	3.6748	2.5308	4.2146	1.1041	1.1020	2.6088	2.6169	2.1367	2.1322	3.9557	4.4730	3.4826	2.7897	2.7864	5.2564	3.8651	4.3890
C3	1.4107	2.3531		3.6748	1.5187	4.2146	2.5308	2.6088	2.6169	1.1041	1.1020	3.9557	4.4730	2.1367	2.1322	5.2564	3.8651	4.3890	3.4826	2.7897	2.7864
C4	2.3840	1.5187	3.6748		4.7588	1.5270	5.0401	2.1636	2.1688	4.0063	4.0031	1.0959	1.0965	4.8520	5.6980	2.1762	2.1657	2.1720	6.0153	4.3896	5.3053
C5	2.3840	3.6748	1.5187	4.7588		5.0401	1.5270	4.0063	4.0031	2.1636	2.1688	4.8520	5.6980	1.0959	1.0965	6.0153	4.3896	5.3053	2.1762	2.1657	2.1720
C6	2.9137	2.5308	4.2146	1.5270	5.0401		5.4508	2.7793	3.4878	4.8663	4.3816	2.1647	2.1676	4.7907	6.0189	1.0934	1.0925	1.0956	6.2780	4.7462	5.9833
C7	2.9137	4.2146	2.5308	5.0401	1.5270	5.4508		4.8663	4.3816	2.7793	3.4878	4.7907	6.0189	2.1647	2.1676	6.2780	4.7462	5.9833	1.0934	1.0925	1.0956
H8	2.0629	1.1041	2.6088	2.1636	4.0063	2.7793	4.8663		1.7807	2.9646	2.3842	3.0592	2.4892	4.1724	4.6546	3.7786	3.1402	2.5821	5.8669	4.6633	5.0980
H9	2.0634	1.1020	2.6169	2.1688	4.0031	3.4878	4.3816	1.7807		2.3842	2.9869	2.4811	2.4518	4.5367	4.6770	4.3236	3.8045	3.7887	5.4713	4.1309	4.2764
H10	2.0629	2.6088	1.1041	4.0063	2.1636	4.8663	2.7793	2.9646	2.3842		1.7807	4.1724	4.6546	3.0592	2.4892	5.8669	4.6633	5.0980	3.7786	3.1402	2.5821
H11	2.0634	2.6169	1.1020	4.0031	2.1688	4.3816	3.4878	2.3842	2.9869	1.7807		4.5367	4.6770	2.4811	2.4518	5.4713	4.1309	4.2764	4.3236	3.8045	3.7887
H12	2.6300	2.1367	3.9557	1.0959	4.8520	2.1647	4.7907	3.0592	2.4811	4.1724	4.5367		1.7634	5.0291	5.8469	2.5158	2.5108	3.0777	5.7341	3.9993	4.9817
H13	3.3185	2.1322	4.4730	1.0965	5.6980	2.1676	6.0189	2.4892	2.4518	4.6546	4.6770	1.7634		5.8469	6.5713	2.5109	3.0744	2.5259	7.0286	5.4077	6.1782
H14	2.6300	3.9557	2.1367	4.8520	1.0959	4.7907	2.1647	4.1724	4.5367	3.0592	2.4811	5.0291	5.8469		1.7634	5.7341	3.9993	4.9817	2.5158	2.5108	3.0777
H15	3.3185	4.4730	2.1322	5.6980	1.0965	6.0189	2.1676	4.6546	4.6770	2.4892	2.4518	5.8469	6.5713	1.7634		7.0286	5.4077	6.1782	2.5109	3.0744	2.5259
H16	3.9084	3.4826	5.2564	2.1762	6.0153	1.0934	6.2780	3.7786	4.3236	5.8669	5.4713	2.5158	2.5109	5.7341	7.0286		1.7736	1.7703	7.0586	5.4628	6.8083
H17	2.6055	2.7897	3.8651	2.1657	4.3896	1.0925	4.7462	3.1402	3.8045	4.6633	4.1309	2.5108	3.0744	3.9993	5.4077	1.7736		1.7694	5.4628	4.0189	5.4238
H18	3.2974	2.7864	4.3890	2.1720	5.3053	1.0956	5.9833	2.5821	3.7887	5.0980	4.2764	3.0777	2.5259	4.9817	6.1782	1.7703	1.7694		6.8083	5.4238	6.5415
H19	3.9084	5.2564	3.4826	6.0153	2.1762	6.2780	1.0934	5.8669	5.4713	3.7786	4.3236	5.7341	7.0286	2.5158	2.5109	7.0586	5.4628	6.8083		1.7736	1.7703
H20	2.6055	3.8651	2.7897	4.3896	2.1657	4.7462	1.0925	4.6633	4.1309	3.1402	3.8045	3.9993	5.4077	2.5108	3.0744	5.4628	4.0189	5.4238	1.7736		1.7694
H21	3.2974	4.3890	2.7864	5.3053	2.1720	5.9833	1.0956	5.0980	4.2764	2.5821	3.7887	4.9817	6.1782	3.0777	2.5259	6.8083	5.4238	6.5415	1.7703	1.7694

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	108.891	O1	C2	H8	109.633
O1	C2	H9	109.796	O1	C3	C5	108.891
O1	C3	H10	109.633	O1	C3	H11	109.796
C2	O1	C3	113.029	C2	C4	C6	112.392
C2	C4	H12	108.532	C2	C4	H13	108.154
C3	C5	C7	112.392	C3	C5	H14	108.532
C3	C5	H15	108.154	C4	C2	H8	110.164
C4	C2	H9	110.699	C4	C6	H16	111.214
C4	C6	H17	110.430	C4	C6	H18	110.747
C5	C3	H10	110.164	C5	C3	H11	110.699
C5	C7	H19	111.214	C5	C7	H20	110.430
C5	C7	H21	110.747	C6	C4	H12	110.149
C6	C4	H13	110.348	C7	C5	H14	110.149
C7	C5	H15	110.348	H8	C2	H9	107.645
H10	C3	H11	107.645	H12	C4	H13	107.094
H14	C5	H15	107.094	H16	C6	H17	108.466
H16	C6	H18	107.944	H17	C6	H18	107.929
H19	C7	H20	108.466	H19	C7	H21	107.944
H20	C7	H21	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.382
2	C	-0.000
3	C	-0.000
4	C	-0.375
5	C	-0.375
6	C	-0.498
7	C	-0.498
8	H	0.128
9	H	0.129
10	H	0.128
11	H	0.129
12	H	0.168
13	H	0.152
14	H	0.168
15	H	0.152
16	H	0.154
17	H	0.182
18	H	0.151
19	H	0.154
20	H	0.182
21	H	0.151

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	1.070	1.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.588	0.335	0.000
y	0.335	-44.369	0.000
z	0.000	0.000	-46.484

Traceless
	x	y	z
x	-2.161	0.335	0.000
y	0.335	2.667	0.000
z	0.000	0.000	-0.506

Polar
3z²-r²	-1.011
x²-y²	-3.218
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	10.653	-0.464	0.000
y	-0.464	12.616	0.000
z	0.000	0.000	10.815

<r²> (average value of r²) Å²

<r²>	340.645
(<r²>)^1/2	18.457

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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