CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-310.320543
Energy at 298.15K	-310.336500
HF Energy	-310.320543
Nuclear repulsion energy	316.323116

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	2932	82.86
2	A₁	3181	2890	46.77
3	A₁	3160	2872	43.35
4	A₁	3123	2838	93.07
5	A₁	1664	1512	1.47
6	A₁	1632	1483	7.13
7	A₁	1614	1467	0.17
8	A₁	1597	1451	0.00
9	A₁	1541	1400	0.83
10	A₁	1463	1329	3.23
11	A₁	1271	1155	6.94
12	A₁	1141	1036	17.48
13	A₁	1081	982	14.77
14	A₁	987	897	3.40
15	A₁	467	425	1.15
16	A₁	337	307	0.43
17	A₁	113	102	0.14
18	A₂	3228	2933	0.00
19	A₂	3201	2908	0.00
20	A₂	3135	2848	0.00
21	A₂	1618	1470	0.00
22	A₂	1428	1298	0.00
23	A₂	1378	1252	0.00
24	A₂	1284	1166	0.00
25	A₂	966	878	0.00
26	A₂	818	743	0.00
27	A₂	247	224	0.00
28	A₂	141	129	0.00
29	A₂	74	67	0.00
30	B₁	3229	2934	214.12
31	B₁	3201	2908	1.72
32	B₁	3140	2853	101.72
33	B₁	1618	1470	12.51
34	B₁	1435	1303	2.10
35	B₁	1389	1262	4.05
36	B₁	1305	1186	6.65
37	B₁	980	891	2.74
38	B₁	822	747	1.06
39	B₁	253	229	0.59
40	B₁	171	156	7.11
41	B₁	59	53	0.27
42	B₂	3227	2932	34.01
43	B₂	3180	2889	2.17
44	B₂	3160	2871	52.89
45	B₂	3108	2824	9.81
46	B₂	1645	1495	10.22
47	B₂	1629	1480	2.27
48	B₂	1614	1466	1.34
49	B₂	1552	1410	43.56
50	B₂	1539	1399	14.01
51	B₂	1447	1315	23.07
52	B₂	1279	1162	296.41
53	B₂	1212	1101	1.09
54	B₂	1105	1004	0.96
55	B₂	956	869	0.52
56	B₂	549	499	4.72
57	B₂	274	249	0.72

Unscaled Zero Point Vibrational Energy (zpe) 45096.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 40974.7 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/TZVP

A	B	C
0.46236	0.02670	0.02596

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

Geometric Data calculated at HF/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.355
C2	0.000	1.174	-0.397
C3	0.000	-1.174	-0.397
C4	0.000	2.369	0.537
C5	0.000	-2.369	0.537
C6	0.000	3.696	-0.217
C7	0.000	-3.696	-0.217
H8	0.878	1.205	-1.044
H9	-0.878	1.205	-1.044
H10	-0.878	-1.205	-1.044
H11	0.878	-1.205	-1.044
H12	0.871	2.305	1.180
H13	-0.871	2.305	1.180
H14	-0.871	-2.305	1.180
H15	0.871	-2.305	1.180
H16	0.000	4.532	0.473
H17	-0.877	3.791	-0.850
H18	0.877	3.791	-0.850
H19	0.000	-4.532	0.473
H20	0.877	-3.791	-0.850
H21	-0.877	-3.791	-0.850

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		1.3951	1.3951	2.3759	2.3759	3.7398	3.7398	2.0445	2.0445	2.0445	2.0445	2.5989	2.5989	2.5989	2.5989	4.5333	4.0738	4.0738	4.5333	4.0738	4.0738
C2	1.3951		2.3490	1.5164	3.6645	2.5276	4.8735	1.0907	1.0907	2.6172	2.6172	2.1276	2.1276	3.9189	3.9189	3.4683	2.7966	2.7966	5.7723	5.0628	5.0628
C3	1.3951	2.3490		3.6645	1.5164	4.8735	2.5276	2.6172	2.6172	1.0907	1.0907	3.9189	3.9189	2.1276	2.1276	5.7723	5.0628	5.0628	3.4683	2.7966	2.7966
C4	2.3759	1.5164	3.6645		4.7379	1.5259	6.1113	2.1502	2.1502	4.0050	4.0050	1.0850	1.0850	4.7983	4.7983	2.1638	2.1713	2.1713	6.9010	6.3749	6.3749
C5	2.3759	3.6645	1.5164	4.7379		6.1113	1.5259	4.0050	4.0050	2.1502	2.1502	4.7983	4.7983	1.0850	1.0850	6.9010	6.3749	6.3749	2.1638	2.1713	2.1713
C6	3.7398	2.5276	4.8735	1.5259	6.1113		7.3914	2.7674	2.7674	5.0466	5.0466	2.1550	2.1550	6.2229	6.2229	1.0841	1.0858	1.0858	8.2564	7.5646	7.5646
C7	3.7398	4.8735	2.5276	6.1113	1.5259	7.3914		5.0466	5.0466	2.7674	2.7674	6.2229	6.2229	2.1550	2.1550	8.2564	7.5646	7.5646	1.0841	1.0858	1.0858
H8	2.0445	1.0907	2.6172	2.1502	4.0050	2.7674	5.0466		1.7564	2.9818	2.4096	2.4811	3.0359	4.5085	4.1552	3.7603	3.1318	2.5936	5.9982	4.9997	5.2989
H9	2.0445	1.0907	2.6172	2.1502	4.0050	2.7674	5.0466	1.7564		2.4096	2.9818	3.0359	2.4811	4.1552	4.5085	3.7603	2.5936	3.1318	5.9982	5.2989	4.9997
H10	2.0445	2.6172	1.0907	4.0050	2.1502	5.0466	2.7674	2.9818	2.4096		1.7564	4.5085	4.1552	2.4811	3.0359	5.9982	4.9997	5.2989	3.7603	3.1318	2.5936
H11	2.0445	2.6172	1.0907	4.0050	2.1502	5.0466	2.7674	2.4096	2.9818	1.7564		4.1552	4.5085	3.0359	2.4811	5.9982	5.2989	4.9997	3.7603	2.5936	3.1318
H12	2.5989	2.1276	3.9189	1.0850	4.7983	2.1550	6.2229	2.4811	3.0359	4.5085	4.1552		1.7427	4.9292	4.6109	2.4932	3.0635	2.5156	6.9287	6.4257	6.6593
H13	2.5989	2.1276	3.9189	1.0850	4.7983	2.1550	6.2229	3.0359	2.4811	4.1552	4.5085	1.7427		4.6109	4.9292	2.4932	2.5156	3.0635	6.9287	6.6593	6.4257
H14	2.5989	3.9189	2.1276	4.7983	1.0850	6.2229	2.1550	4.5085	4.1552	2.4811	3.0359	4.9292	4.6109		1.7427	6.9287	6.4257	6.6593	2.4932	3.0635	2.5156
H15	2.5989	3.9189	2.1276	4.7983	1.0850	6.2229	2.1550	4.1552	4.5085	3.0359	2.4811	4.6109	4.9292	1.7427		6.9287	6.6593	6.4257	2.4932	2.5156	3.0635
H16	4.5333	3.4683	5.7723	2.1638	6.9010	1.0841	8.2564	3.7603	3.7603	5.9982	5.9982	2.4932	2.4932	6.9287	6.9287		1.7514	1.7514	9.0636	8.4730	8.4730
H17	4.0738	2.7966	5.0628	2.1713	6.3749	1.0858	7.5646	3.1318	2.5936	4.9997	5.2989	3.0635	2.5156	6.4257	6.6593	1.7514		1.7542	8.4730	7.7827	7.5824
H18	4.0738	2.7966	5.0628	2.1713	6.3749	1.0858	7.5646	2.5936	3.1318	5.2989	4.9997	2.5156	3.0635	6.6593	6.4257	1.7514	1.7542		8.4730	7.5824	7.7827
H19	4.5333	5.7723	3.4683	6.9010	2.1638	8.2564	1.0841	5.9982	5.9982	3.7603	3.7603	6.9287	6.9287	2.4932	2.4932	9.0636	8.4730	8.4730		1.7514	1.7514
H20	4.0738	5.0628	2.7966	6.3749	2.1713	7.5646	1.0858	4.9997	5.2989	3.1318	2.5936	6.4257	6.6593	3.0635	2.5156	8.4730	7.7827	7.5824	1.7514		1.7542
H21	4.0738	5.0628	2.7966	6.3749	2.1713	7.5646	1.0858	5.2989	4.9997	2.5936	3.1318	6.6593	6.4257	2.5156	3.0635	8.4730	7.5824	7.7827	1.7514	1.7542

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	109.307	O1	C2	H8	110.064
O1	C2	H9	110.064	O1	C3	C5	109.307
O1	C3	H10	110.064	O1	C3	H11	110.064
C2	O1	C3	114.671	C2	C4	C6	112.368
C2	C4	H12	108.614	C2	C4	H13	108.614
C3	C5	C7	112.368	C3	C5	H14	108.614
C3	C5	H15	108.614	C4	C2	H8	110.062
C4	C2	H9	110.062	C4	C6	H16	110.865
C4	C6	H17	111.370	C4	C6	H18	111.370
C5	C3	H10	110.062	C5	C3	H11	110.062
C5	C7	H19	110.865	C5	C7	H20	111.370
C5	C7	H21	111.370	C6	C4	H12	110.110
C6	C4	H13	110.110	C7	C5	H14	110.110
C7	C5	H15	110.110	H8	C2	H9	107.262
H10	C3	H11	107.262	H12	C4	H13	106.854
H14	C5	H15	106.854	H16	C6	H17	107.644
H16	C6	H18	107.644	H17	C6	H18	107.770
H19	C7	H20	107.644	H19	C7	H21	107.644
H20	C7	H21	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.297
2	C	0.024
3	C	0.024
4	C	-0.072
5	C	-0.072
6	C	-0.273
7	C	-0.273
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.044
12	H	0.072
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.095
17	H	0.071
18	H	0.071
19	H	0.095
20	H	0.071
21	H	0.071

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	-1.110	1.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.112	0.000	0.000
y	0.000	-44.439	0.000
z	0.000	0.000	-47.685

Traceless
	x	y	z
x	-0.050	0.000	0.000
y	0.000	2.459	0.000
z	0.000	0.000	-2.409

Polar
3z²-r²	-4.818
x²-y²	-1.672
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	9.565	0.000	0.000
y	0.000	12.831	0.000
z	0.000	0.000	9.859

<r²> (average value of r²) Å²

<r²>	431.597
(<r²>)^1/2	20.775

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-310.320358
Energy at 298.15K	-310.336528
HF Energy	-310.320358
Nuclear repulsion energy	326.112889

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2951	24.92
2	A	3219	2924	92.26
3	A	3197	2905	3.99
4	A	3170	2881	14.86
5	A	3161	2872	19.17
6	A	3139	2852	9.53
7	A	3122	2837	91.71
8	A	1661	1509	1.71
9	A	1629	1480	3.76
10	A	1614	1467	5.12
11	A	1604	1457	0.53
12	A	1589	1444	1.74
13	A	1542	1401	1.18
14	A	1502	1365	0.41
15	A	1424	1294	3.47
16	A	1383	1257	0.13
17	A	1288	1171	13.50
18	A	1246	1133	10.50
19	A	1155	1050	7.05
20	A	1041	945	11.86
21	A	994	903	4.61
22	A	950	863	0.71
23	A	813	739	0.57
24	A	512	465	0.00
25	A	350	318	0.29
26	A	287	261	0.36
27	A	173	157	0.08
28	A	118	108	0.05
29	A	48	44	0.00
30	B	3248	2951	71.71
31	B	3219	2925	74.72
32	B	3197	2905	49.86
33	B	3169	2880	76.83
34	B	3161	2872	118.39
35	B	3143	2856	70.03
36	B	3109	2824	7.66
37	B	1641	1491	4.20
38	B	1627	1478	12.23
39	B	1614	1466	8.08
40	B	1603	1457	1.85
41	B	1543	1402	21.96
42	B	1536	1395	48.59
43	B	1498	1361	16.40
44	B	1418	1288	5.96
45	B	1394	1267	5.64
46	B	1287	1170	74.80
47	B	1275	1158	156.26
48	B	1196	1087	24.46
49	B	1096	996	19.74
50	B	1010	917	1.36
51	B	923	839	0.03
52	B	848	770	0.60
53	B	534	485	1.89
54	B	343	312	0.29
55	B	237	215	1.91
56	B	178	162	6.03
57	B	83	75	1.70

Unscaled Zero Point Vibrational Energy (zpe) 45152.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 41025.5 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 HF/TZVP

A	B	C
0.18042	0.03702	0.03516

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.136
C2	0.010	1.175	0.890
C3	-0.010	-1.175	0.890
C4	0.000	2.377	-0.036
C5	0.000	-2.377	-0.036
C6	-1.261	2.483	-0.888
C7	1.261	-2.483	-0.888
H8	-0.860	1.202	1.548
H9	0.897	1.202	1.522
H10	0.860	-1.202	1.548
H11	-0.897	-1.202	1.522
H12	0.875	2.328	-0.676
H13	0.106	3.269	0.576
H14	-0.875	-2.328	-0.676
H15	-0.106	-3.269	0.576
H16	-1.224	3.362	-1.523
H17	-1.376	1.613	-1.521
H18	-2.147	2.563	-0.264
H19	1.224	-3.362	-1.523
H20	1.376	-1.613	-1.521
H21	2.147	-2.563	-0.264

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		1.3959	1.3959	2.3836	2.3836	2.9674	2.9674	2.0441	2.0420	2.0441	2.0420	2.6164	3.3006	2.6164	3.3006	3.9438	2.6907	3.3673	3.9438	2.6907	3.3673
C2	1.3959		2.3502	1.5174	3.6711	2.5468	4.2553	1.0910	1.0898	2.6093	2.6217	2.1285	2.1199	3.9379	4.4570	3.4821	2.8147	2.8123	5.2800	3.9305	4.4577
C3	1.3959	2.3502		3.6711	1.5174	4.2553	2.5468	2.6093	2.6217	1.0910	1.0898	3.9379	4.4570	2.1285	2.1199	5.2800	3.9305	4.4577	3.4821	2.8147	2.8123
C4	2.3836	1.5174	3.6711		4.7548	1.5257	5.0933	2.1515	2.1476	4.0080	4.0056	1.0856	1.0870	4.8287	5.6809	2.1630	2.1638	2.1672	6.0538	4.4743	5.3915
C5	2.3836	3.6711	1.5174	4.7548		5.0933	1.5257	4.0080	4.0056	2.1515	2.1476	4.8287	5.6809	1.0856	1.0870	6.0538	4.4743	5.3915	2.1630	2.1638	2.1672
C6	2.9674	2.5468	4.2553	1.5257	5.0933		5.5705	2.7811	3.4792	4.9006	4.4181	2.1526	2.1521	4.8313	6.0472	1.0849	1.0826	1.0862	6.3833	4.9124	6.1213
C7	2.9674	4.2553	2.5468	5.0933	1.5257	5.5705		4.9006	4.4181	2.7811	3.4792	4.8313	6.0472	2.1526	2.1521	6.3833	4.9124	6.1213	1.0849	1.0826	1.0862
H8	2.0441	1.0910	2.6093	2.1515	4.0080	2.7811	4.9006		1.7571	2.9564	2.4052	3.0372	2.4800	4.1728	4.6379	3.7718	3.1392	2.6060	5.8827	4.7267	5.1480
H9	2.0420	1.0898	2.6217	2.1476	4.0056	3.4792	4.4181	1.7571		2.4052	3.0003	2.4696	2.4068	4.5205	4.6794	4.2934	3.8199	3.7825	5.4961	4.1727	4.3504
H10	2.0441	2.6093	1.0910	4.0080	2.1515	4.9006	2.7811	2.9564	2.4052		1.7571	4.1728	4.6379	3.0372	2.4800	5.8827	4.7267	5.1480	3.7718	3.1392	2.6060
H11	2.0420	2.6217	1.0898	4.0056	2.1476	4.4181	3.4792	2.4052	3.0003	1.7571		4.5205	4.6794	2.4696	2.4068	5.4961	4.1727	4.3504	4.2934	3.8199	3.7825
H12	2.6164	2.1285	3.9379	1.0856	4.8287	2.1526	4.8313	3.0372	2.4696	4.1728	4.5205		1.7452	4.9741	5.8192	2.4885	2.5081	3.0594	5.7630	4.0612	5.0703
H13	3.3006	2.1199	4.4570	1.0870	5.6809	2.1521	6.0472	2.4800	2.4068	4.6379	4.6794	1.7452		5.8192	6.5423	2.4868	3.0559	2.5066	7.0447	5.4630	6.2358
H14	2.6164	3.9379	2.1285	4.8287	1.0856	4.8313	2.1526	4.1728	4.5205	3.0372	2.4696	4.9741	5.8192		1.7452	5.7630	4.0612	5.0703	2.4885	2.5081	3.0594
H15	3.3006	4.4570	2.1199	5.6809	1.0870	6.0472	2.1521	4.6379	4.6794	2.4800	2.4068	5.8192	6.5423	1.7452		7.0447	5.4630	6.2358	2.4868	3.0559	2.5066
H16	3.9438	3.4821	5.2800	2.1630	6.0538	1.0849	6.3833	3.7718	4.2934	5.8827	5.4961	2.4885	2.4868	5.7630	7.0447		1.7556	1.7537	7.1556	5.6130	6.9320
H17	2.6907	2.8147	3.9305	2.1638	4.4743	1.0826	4.9124	3.1392	3.8199	4.7267	4.1727	2.5081	3.0559	4.0612	5.4630	1.7556		1.7546	5.6130	4.2394	5.6059
H18	3.3673	2.8123	4.4577	2.1672	5.3915	1.0862	6.1213	2.6060	3.7825	5.1480	4.3504	3.0594	2.5066	5.0703	6.2358	1.7537	1.7546		6.9320	5.6059	6.6869
H19	3.9438	5.2800	3.4821	6.0538	2.1630	6.3833	1.0849	5.8827	5.4961	3.7718	4.2934	5.7630	7.0447	2.4885	2.4868	7.1556	5.6130	6.9320		1.7556	1.7537
H20	2.6907	3.9305	2.8147	4.4743	2.1638	4.9124	1.0826	4.7267	4.1727	3.1392	3.8199	4.0612	5.4630	2.5081	3.0559	5.6130	4.2394	5.6059	1.7556		1.7546
H21	3.3673	4.4577	2.8123	5.3915	2.1672	6.1213	1.0862	5.1480	4.3504	2.6060	3.7825	5.0703	6.2358	3.0594	2.5066	6.9320	5.6059	6.6869	1.7537	1.7546

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	109.737	O1	C2	H8	109.956
O1	C2	H9	109.861	O1	C3	C5	109.737
O1	C3	H10	109.956	O1	C3	H11	109.861
C2	O1	C3	114.666	C2	C4	C6	113.627
C2	C4	H12	108.576	C2	C4	H13	107.828
C3	C5	C7	113.627	C3	C5	H14	108.576
C3	C5	H15	107.828	C4	C2	H8	110.064
C4	C2	H9	109.830	C4	C6	H16	110.769
C4	C6	H17	110.978	C4	C6	H18	111.022
C5	C3	H10	110.064	C5	C3	H11	109.830
C5	C7	H19	110.769	C5	C7	H20	110.978
C5	C7	H21	111.022	C6	C4	H12	109.903
C6	C4	H13	109.774	C7	C5	H14	109.903
C7	C5	H15	109.774	H8	C2	H9	107.361
H10	C3	H11	107.361	H12	C4	H13	106.893
H14	C5	H15	106.893	H16	C6	H17	108.189
H16	C6	H18	107.749	H17	C6	H18	108.005
H19	C7	H20	108.189	H19	C7	H21	107.749
H20	C7	H21	108.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.316
2	C	0.014
3	C	0.014
4	C	-0.066
5	C	-0.066
6	C	-0.273
7	C	-0.273
8	H	0.048
9	H	0.058
10	H	0.048
11	H	0.058
12	H	0.069
13	H	0.061
14	H	0.069
15	H	0.061
16	H	0.086
17	H	0.099
18	H	0.062
19	H	0.086
20	H	0.099
21	H	0.062

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	1.185	1.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.243	0.440	0.000
y	0.440	-44.398	0.000
z	0.000	0.000	-46.051

Traceless
	x	y	z
x	-2.019	0.440	0.000
y	0.440	2.250	0.000
z	0.000	0.000	-0.231

Polar
3z²-r²	-0.461
x²-y²	-2.846
xy	0.440
xz	0.000
yz	0.000

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

	x	y	z
x	10.063	-0.445	0.000
y	-0.445	11.778	0.000
z	0.000	0.000	10.183

<r²> (average value of r²) Å²

<r²>	345.261
(<r²>)^1/2	18.581

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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