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/6-311G*

	hartrees
Energy at 0K	-311.972557
Energy at 298.15K	-311.988118
HF Energy	-311.972557
Nuclear repulsion energy	315.754605

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3000	51.80
2	A₁	3063	2936	56.69
3	A₁	3049	2923	20.45
4	A₁	2978	2854	100.69
5	A₁	1548	1484	3.92
6	A₁	1522	1459	9.73
7	A₁	1506	1443	0.39
8	A₁	1472	1411	0.11
9	A₁	1426	1366	2.98
10	A₁	1348	1292	2.52
11	A₁	1191	1142	2.85
12	A₁	1088	1043	9.31
13	A₁	1034	991	18.19
14	A₁	934	895	8.69
15	A₁	438	419	0.50
16	A₁	323	309	0.26
17	A₁	105	100	0.12
18	A₂	3123	2993	0.00
19	A₂	3096	2968	0.00
20	A₂	3000	2875	0.00
21	A₂	1516	1453	0.00
22	A₂	1331	1275	0.00
23	A₂	1281	1228	0.00
24	A₂	1187	1138	0.00
25	A₂	901	864	0.00
26	A₂	768	736	0.00
27	A₂	234	225	0.00
28	A₂	140	134	0.00
29	A₂	76	73	0.00
30	B₁	3123	2994	144.33
31	B₁	3097	2968	4.17
32	B₁	2997	2873	122.29
33	B₁	1516	1453	20.11
34	B₁	1335	1279	1.36
35	B₁	1290	1236	4.04
36	B₁	1209	1159	4.42
37	B₁	916	878	4.05
38	B₁	771	739	4.19
39	B₁	238	228	0.29
40	B₁	161	155	5.28
41	B₁	58	56	0.22
42	B₂	3130	3000	24.17
43	B₂	3063	2936	3.76
44	B₂	3049	2923	43.60
45	B₂	2965	2842	13.47
46	B₂	1530	1467	12.85
47	B₂	1519	1456	0.86
48	B₂	1504	1442	1.44
49	B₂	1426	1367	2.96
50	B₂	1423	1364	46.93
51	B₂	1334	1279	6.35
52	B₂	1195	1145	250.40
53	B₂	1139	1092	3.37
54	B₂	1075	1030	0.15
55	B₂	911	873	2.33
56	B₂	520	499	5.78
57	B₂	252	241	0.76

Unscaled Zero Point Vibrational Energy (zpe) 42775.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 41000.3 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 PBE1PBE/6-311G*

A	B	C
0.45593	0.02675	0.02600

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.387
C2	0.000	1.171	-0.389
C3	0.000	-1.171	-0.389
C4	0.000	2.372	0.531
C5	0.000	-2.372	0.531
C6	0.000	3.688	-0.230
C7	0.000	-3.688	-0.230
H8	0.886	1.192	-1.046
H9	-0.886	1.192	-1.046
H10	-0.886	-1.192	-1.046
H11	0.886	-1.192	-1.046
H12	0.877	2.306	1.184
H13	-0.877	2.306	1.184
H14	-0.877	-2.306	1.184
H15	0.877	-2.306	1.184
H16	0.000	4.541	0.452
H17	-0.883	3.783	-0.871
H18	0.883	3.783	-0.871
H19	0.000	-4.541	0.452
H20	0.883	-3.783	-0.871
H21	-0.883	-3.783	-0.871

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		1.4048	1.4048	2.3761	2.3761	3.7395	3.7395	2.0640	2.0640	2.0640	2.0640	2.5929	2.5929	2.5929	2.5929	4.5418	4.0828	4.0828	4.5418	4.0828	4.0828
C2	1.4048		2.3420	1.5129	3.6603	2.5222	4.8618	1.1034	1.1034	2.6079	2.6079	2.1290	2.1290	3.9160	3.9160	3.4739	2.7985	2.7985	5.7740	5.0546	5.0546
C3	1.4048	2.3420		3.6603	1.5129	4.8618	2.5222	2.6079	2.6079	1.1034	1.1034	3.9160	3.9160	2.1290	2.1290	5.7740	5.0546	5.0546	3.4739	2.7985	2.7985
C4	2.3761	1.5129	3.6603		4.7435	1.5208	6.1076	2.1598	2.1598	3.9968	3.9968	1.0953	1.0953	4.8041	4.8041	2.1710	2.1762	2.1762	6.9136	6.3735	6.3735
C5	2.3761	3.6603	1.5129	4.7435		6.1076	1.5208	3.9968	3.9968	2.1598	2.1598	4.8041	4.8041	1.0953	1.0953	6.9136	6.3735	6.3735	2.1710	2.1762	2.1762
C6	3.7395	2.5222	4.8618	1.5208	6.1076		7.3763	2.7715	2.7715	5.0267	5.0267	2.1631	2.1631	6.2211	6.2211	1.0929	1.0948	1.0948	8.2578	7.5500	7.5500
C7	3.7395	4.8618	2.5222	6.1076	1.5208	7.3763		5.0267	5.0267	2.7715	2.7715	6.2211	6.2211	2.1631	2.1631	8.2578	7.5500	7.5500	1.0929	1.0948	1.0948
H8	2.0640	1.1034	2.6079	2.1598	3.9968	2.7715	5.0267		1.7726	2.9709	2.3842	2.4928	3.0535	4.5079	4.1487	3.7748	3.1417	2.5964	5.9920	4.9778	5.2827
H9	2.0640	1.1034	2.6079	2.1598	3.9968	2.7715	5.0267	1.7726		2.3842	2.9709	3.0535	2.4928	4.1487	4.5079	3.7748	2.5964	3.1417	5.9920	5.2827	4.9778
H10	2.0640	2.6079	1.1034	3.9968	2.1598	5.0267	2.7715	2.9709	2.3842		1.7726	4.5079	4.1487	2.4928	3.0535	5.9920	4.9778	5.2827	3.7748	3.1417	2.5964
H11	2.0640	2.6079	1.1034	3.9968	2.1598	5.0267	2.7715	2.3842	2.9709	1.7726		4.1487	4.5079	3.0535	2.4928	5.9920	5.2827	4.9778	3.7748	2.5964	3.1417
H12	2.5929	2.1290	3.9160	1.0953	4.8041	2.1631	6.2211	2.4928	3.0535	4.5079	4.1487		1.7542	4.9348	4.6125	2.5099	3.0821	2.5304	6.9422	6.4263	6.6629
H13	2.5929	2.1290	3.9160	1.0953	4.8041	2.1631	6.2211	3.0535	2.4928	4.1487	4.5079	1.7542		4.6125	4.9348	2.5099	2.5304	3.0821	6.9422	6.6629	6.4263
H14	2.5929	3.9160	2.1290	4.8041	1.0953	6.2211	2.1631	4.5079	4.1487	2.4928	3.0535	4.9348	4.6125		1.7542	6.9422	6.4263	6.6629	2.5099	3.0821	2.5304
H15	2.5929	3.9160	2.1290	4.8041	1.0953	6.2211	2.1631	4.1487	4.5079	3.0535	2.4928	4.6125	4.9348	1.7542		6.9422	6.6629	6.4263	2.5099	2.5304	3.0821
H16	4.5418	3.4739	5.7740	2.1710	6.9136	1.0929	8.2578	3.7748	3.7748	5.9920	5.9920	2.5099	2.5099	6.9422	6.9422		1.7627	1.7627	9.0827	8.4747	8.4747
H17	4.0828	2.7985	5.0546	2.1762	6.3735	1.0948	7.5500	3.1417	2.5964	4.9778	5.2827	3.0821	2.5304	6.4263	6.6629	1.7627		1.7651	8.4747	7.7684	7.5652
H18	4.0828	2.7985	5.0546	2.1762	6.3735	1.0948	7.5500	2.5964	3.1417	5.2827	4.9778	2.5304	3.0821	6.6629	6.4263	1.7627	1.7651		8.4747	7.5652	7.7684
H19	4.5418	5.7740	3.4739	6.9136	2.1710	8.2578	1.0929	5.9920	5.9920	3.7748	3.7748	6.9422	6.9422	2.5099	2.5099	9.0827	8.4747	8.4747		1.7627	1.7627
H20	4.0828	5.0546	2.7985	6.3735	2.1762	7.5500	1.0948	4.9778	5.2827	3.1417	2.5964	6.4263	6.6629	3.0821	2.5304	8.4747	7.7684	7.5652	1.7627		1.7651
H21	4.0828	5.0546	2.7985	6.3735	2.1762	7.5500	1.0948	5.2827	4.9778	2.5964	3.1417	6.6629	6.4263	2.5304	3.0821	8.4747	7.5652	7.7684	1.7627	1.7651

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	109.000	O1	C2	H8	110.173
O1	C2	H9	110.173	O1	C3	C5	109.000
O1	C3	H10	110.173	O1	C3	H11	110.173
C2	O1	C3	112.935	C2	C4	C6	112.486
C2	C4	H12	108.364	C2	C4	H13	108.364
C3	C5	C7	112.486	C3	C5	H14	108.364
C3	C5	H15	108.364	C4	C2	H8	110.303
C4	C2	H9	110.303	C4	C6	H16	111.278
C4	C6	H17	111.577	C4	C6	H18	111.577
C5	C3	H10	110.303	C5	C3	H11	110.303
C5	C7	H19	111.278	C5	C7	H20	111.577
C5	C7	H21	111.577	C6	C4	H12	110.499
C6	C4	H13	110.499	C7	C5	H14	110.499
C7	C5	H15	110.499	H8	C2	H9	106.877
H10	C3	H11	106.877	H12	C4	H13	106.409
H14	C5	H15	106.409	H16	C6	H17	107.364
H16	C6	H18	107.364	H17	C6	H18	107.448
H19	C7	H20	107.364	H19	C7	H21	107.364
H20	C7	H21	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.333
2	C	-0.194
3	C	-0.194
4	C	-0.475
5	C	-0.475
6	C	-0.672
7	C	-0.672
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.227
13	H	0.227
14	H	0.227
15	H	0.227
16	H	0.231
17	H	0.222
18	H	0.222
19	H	0.231
20	H	0.222
21	H	0.222

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	-0.913	0.913
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.075	0.000	0.000
y	0.000	-44.210	0.000
z	0.000	0.000	-47.547

Traceless
	x	y	z
x	-0.196	0.000	0.000
y	0.000	2.601	0.000
z	0.000	0.000	-2.405

Polar
3z²-r²	-4.809
x²-y²	-1.864
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	9.559	0.000	0.000
y	0.000	13.510	0.000
z	0.000	0.000	10.020

<r²> (average value of r²) Å²

<r²>	431.125
(<r²>)^1/2	20.764

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-311.973565
Energy at 298.15K	-311.989342
HF Energy	-311.973565
Nuclear repulsion energy	326.253651

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3016	8.50
2	A	3123	2993	66.77
3	A	3093	2964	12.03
4	A	3057	2930	3.04
5	A	3053	2926	8.94
6	A	3007	2882	10.38
7	A	2979	2855	105.02
8	A	1544	1480	5.26
9	A	1525	1462	5.45
10	A	1510	1447	7.57
11	A	1488	1427	0.95
12	A	1463	1403	1.95
13	A	1423	1364	3.25
14	A	1386	1328	0.01
15	A	1330	1275	3.82
16	A	1285	1232	0.26
17	A	1192	1143	7.60
18	A	1157	1109	11.29
19	A	1106	1060	8.23
20	A	971	931	7.73
21	A	929	891	7.26
22	A	917	879	0.00
23	A	756	725	0.13
24	A	487	466	0.13
25	A	336	322	0.30
26	A	272	260	0.48
27	A	168	161	0.05
28	A	114	109	0.02
29	A	46	44	0.00
30	B	3147	3016	58.61
31	B	3123	2993	35.71
32	B	3093	2964	31.85
33	B	3056	2929	76.94
34	B	3053	2927	60.12
35	B	3004	2879	109.66
36	B	2967	2844	15.57
37	B	1524	1461	0.80
38	B	1523	1460	15.56
39	B	1509	1446	13.52
40	B	1488	1427	7.10
41	B	1424	1365	18.87
42	B	1410	1352	35.51
43	B	1382	1324	10.77
44	B	1320	1265	4.39
45	B	1294	1240	7.06
46	B	1200	1151	120.98
47	B	1186	1137	73.82
48	B	1123	1076	14.61
49	B	1041	998	35.02
50	B	942	902	1.25
51	B	898	860	0.55
52	B	790	757	2.88
53	B	504	483	1.55
54	B	326	312	0.46
55	B	223	214	2.52
56	B	172	165	4.34
57	B	78	75	1.34

Unscaled Zero Point Vibrational Energy (zpe) 42830.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 41053.2 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 PBE1PBE/6-311G*

A	B	C
0.18008	0.03742	0.03561

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.025	1.172	0.887
C3	-0.025	-1.172	0.887
C4	0.000	2.375	-0.032
C5	0.000	-2.375	-0.032
C6	-1.261	2.453	-0.879
C7	1.261	-2.453	-0.879
H8	-0.845	1.193	1.566
H9	0.928	1.187	1.517
H10	0.845	-1.193	1.566
H11	-0.928	-1.187	1.517
H12	0.885	2.335	-0.678
H13	0.103	3.277	0.583
H14	-0.885	-2.335	-0.678
H15	-0.103	-3.277	0.583
H16	-1.242	3.321	-1.544
H17	-1.370	1.558	-1.494
H18	-2.155	2.536	-0.252
H19	1.242	-3.321	-1.544
H20	1.370	-1.558	-1.494
H21	2.155	-2.536	-0.252

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		1.4055	1.4055	2.3794	2.3794	2.9310	2.9310	2.0621	2.0608	2.0621	2.0608	2.6187	3.3122	2.6187	3.3122	3.9133	2.6230	3.3478	3.9133	2.6230	3.3478
C2	1.4055		2.3448	1.5140	3.6644	2.5323	4.2180	1.1038	1.1022	2.5937	2.6212	2.1306	2.1280	3.9463	4.4612	3.4831	2.7857	2.8117	5.2518	3.8638	4.4257
C3	1.4055	2.3448		3.6644	1.5140	4.2180	2.5323	2.5937	2.6212	1.1038	1.1022	3.9463	4.4612	2.1306	2.1280	5.2518	3.8638	4.4257	3.4831	2.7857	2.8117
C4	2.3794	1.5140	3.6644		4.7502	1.5210	5.0618	2.1604	2.1621	3.9997	3.9939	1.0959	1.0964	4.8356	5.6863	2.1735	2.1636	2.1719	6.0229	4.4136	5.3678
C5	2.3794	3.6644	1.5140	4.7502		5.0618	1.5210	3.9997	3.9939	2.1604	2.1621	4.8356	5.6863	1.0959	1.0964	6.0229	4.4136	5.3678	2.1735	2.1636	2.1719
C6	2.9310	2.5323	4.2180	1.5210	5.0618		5.5169	2.7823	3.4843	4.8691	4.3710	2.1584	2.1625	4.8072	6.0261	1.0934	1.0918	1.0952	6.3286	4.8361	6.0793
C7	2.9310	4.2180	2.5323	5.0618	1.5210	5.5169		4.8691	4.3710	2.7823	3.4843	4.8072	6.0261	2.1584	2.1625	6.3286	4.8361	6.0793	1.0934	1.0918	1.0952
H8	2.0621	1.1038	2.5937	2.1604	3.9997	2.7823	4.8691		1.7743	2.9235	2.3815	3.0548	2.4921	4.1808	4.6361	3.7897	3.1259	2.6123	5.8655	4.6727	5.1194
H9	2.0608	1.1022	2.6212	2.1621	3.9939	3.4843	4.3710	1.7743		2.3815	3.0137	2.4775	2.4335	4.5287	4.6758	4.3173	3.8061	3.8020	5.4584	4.0982	4.3007
H10	2.0621	2.5937	1.1038	3.9997	2.1604	4.8691	2.7823	2.9235	2.3815		1.7743	4.1808	4.6361	3.0548	2.4921	5.8655	4.6727	5.1194	3.7897	3.1259	2.6123
H11	2.0608	2.6212	1.1022	3.9939	2.1621	4.3710	3.4843	2.3815	3.0137	1.7743		4.5287	4.6758	2.4775	2.4335	5.4584	4.0982	4.3007	4.3173	3.8061	3.8020
H12	2.6187	2.1306	3.9463	1.0959	4.8356	2.1584	4.8072	3.0548	2.4775	4.1808	4.5287		1.7570	4.9938	5.8358	2.4994	2.5206	3.0758	5.7330	4.0067	5.0520
H13	3.3122	2.1280	4.4612	1.0964	5.6863	2.1625	6.0261	2.4921	2.4335	4.6361	4.6758	1.7570		5.8358	6.5570	2.5173	3.0722	2.5185	7.0252	5.4120	6.2208
H14	2.6187	3.9463	2.1306	4.8356	1.0959	4.8072	2.1584	4.1808	4.5287	3.0548	2.4775	4.9938	5.8358		1.7570	5.7330	4.0067	5.0520	2.4994	2.5206	3.0758
H15	3.3122	4.4612	2.1280	5.6863	1.0964	6.0261	2.1625	4.6361	4.6758	2.4921	2.4335	5.8358	6.5570	1.7570		7.0252	5.4120	6.2208	2.5173	3.0722	2.5185
H16	3.9133	3.4831	5.2518	2.1735	6.0229	1.0934	6.3286	3.7897	4.3173	5.8655	5.4584	2.4994	2.5173	5.7330	7.0252		1.7687	1.7662	7.0914	5.5341	6.8933
H17	2.6230	2.7857	3.8638	2.1636	4.4136	1.0918	4.8361	3.1259	3.8061	4.6727	4.0982	2.5206	3.0722	4.0067	5.4120	1.7687		1.7655	5.5341	4.1486	5.5431
H18	3.3478	2.8117	4.4257	2.1719	5.3678	1.0952	6.0793	2.6123	3.8020	5.1194	4.3007	3.0758	2.5185	5.0520	6.2208	1.7662	1.7655		6.8933	5.5431	6.6560
H19	3.9133	5.2518	3.4831	6.0229	2.1735	6.3286	1.0934	5.8655	5.4584	3.7897	4.3173	5.7330	7.0252	2.4994	2.5173	7.0914	5.5341	6.8933		1.7687	1.7662
H20	2.6230	3.8638	2.7857	4.4136	2.1636	4.8361	1.0918	4.6727	4.0982	3.1259	3.8061	4.0067	5.4120	2.5206	3.0722	5.5341	4.1486	5.5431	1.7687		1.7655
H21	3.3478	4.4257	2.8117	5.3678	2.1719	6.0793	1.0952	5.1194	4.3007	2.6123	3.8020	5.0520	6.2208	3.0758	2.5185	6.8933	5.5431	6.6560	1.7662	1.7655

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	109.123	O1	C2	H8	109.944
O1	C2	H9	109.940	O1	C3	C5	109.123
O1	C3	H10	109.944	O1	C3	H11	109.940
C2	O1	C3	113.057	C2	C4	C6	113.097
C2	C4	H12	108.377	C2	C4	H13	108.148
C3	C5	C7	113.097	C3	C5	H14	108.377
C3	C5	H15	108.148	C4	C2	H8	110.248
C4	C2	H9	110.483	C4	C6	H16	111.423
C4	C6	H17	110.730	C4	C6	H18	111.185
C5	C3	H10	110.248	C5	C3	H11	110.483
C5	C7	H19	111.423	C5	C7	H20	110.730
C5	C7	H21	111.185	C6	C4	H12	110.074
C6	C4	H13	110.367	C7	C5	H14	110.074
C7	C5	H15	110.367	H8	C2	H9	107.085
H10	C3	H11	107.085	H12	C4	H13	106.536
H14	C5	H15	106.536	H16	C6	H17	108.072
H16	C6	H18	107.610	H17	C6	H18	107.661
H19	C7	H20	108.072	H19	C7	H21	107.610
H20	C7	H21	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.333
2	C	-0.212
3	C	-0.212
4	C	-0.473
5	C	-0.473
6	C	-0.663
7	C	-0.663
8	H	0.190
9	H	0.201
10	H	0.190
11	H	0.201
12	H	0.227
13	H	0.217
14	H	0.227
15	H	0.217
16	H	0.223
17	H	0.241
18	H	0.214
19	H	0.223
20	H	0.241
21	H	0.214

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	1.011	1.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.174	0.399	0.000
y	0.399	-44.216	0.000
z	0.000	0.000	-46.112

Traceless
	x	y	z
x	-2.010	0.399	0.000
y	0.399	2.427	0.000
z	0.000	0.000	-0.417

Polar
3z²-r²	-0.835
x²-y²	-2.958
xy	0.399
xz	0.000
yz	0.000

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

	x	y	z
x	10.200	-0.487	0.000
y	-0.487	12.253	0.000
z	0.000	0.000	10.346

<r²> (average value of r²) Å²

<r²>	342.097
(<r²>)^1/2	18.496

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

using model chemistry: PBE1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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